 | | WRU | | Name: | Mianserin | | Formula: | C18 H20 N2 | | SMILES: | CN1CC2N(CC1)c1ccccc1Cc1ccccc21 | | InChi: | InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1 | | Definition date: | 2023-10-10 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | (5S,14bS)-2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine |
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 | | U5U | | Name: | ~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine | | Formula: | C15 H15 N4 Pd S | | SMILES: | CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[Pd] | | InChi: | InChI=1S/C15H16N4S.Pd/c1-19(2)15(20)18-17-14(12-8-4-3-5-9-12)13-10-6-7-11-16-13 | | Definition date: | 2023-05-17 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | ~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine |
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 | | Y6E | | Name: | 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile | | Formula: | C25 H23 F N4 O3 S | | SMILES: | O=S(C)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C#N)CC1 | | InChi: | InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3 | | Definition date: | 2023-06-12 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile |
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 | | WUX | | Name: | 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid | | Formula: | C33 H54 O6 | | SMILES: | C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[CH]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)C(O)=O | | InChi: | InChI=1S/C33H54O6/c1-19-23-13-16-32(4)29(31(23,3)15-14-25(19)35)26(36)17-24-28(27(39-20(2)34)18-33(24,32)5)22(30(37)38)12-8-11-21-9-6-7-10-21/h19,21-29,35-36H,6-18H2,1-5H3,(H,37,38)/t19-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1 | | Definition date: | 2023-05-22 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid |
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 | | XSL | | Name: | [2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid | | Formula: | C16 H15 F3 N O5 P | | SMILES: | O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2F | | InChi: | InChI=1S/C16H15F3NO5P/c17-12-6-2-1-5-11(12)16(18,19)10-20-15(21)9-25-13-7-3-4-8-14(13)26(22,23)24/h1-8H,9-10H2,(H,20,21)(H2,22,23,24) | | Definition date: | 2023-01-30 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | [2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid |
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 | | UAC | | Name: | (2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide | | Formula: | C45 H65 Cl N8 O6 | | SMILES: | C[CH](N(C)C(=O)[CH](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[CH](C)N(C)C(=O)[CH](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[CH](C)C(=O)N4CCNCC4 | | InChi: | InChI=1S/C45H65ClN8O6/c1-29(43(59)52(22-19-45(7,8)9)33(5)42(58)51-23-20-47-21-24-51)49(10)41(57)32(4)54(28-36-26-48-39-25-37(46)17-18-38(36)39)44(60)30(2)50(11)40(56)31(3)53(34(6)55)27-35-15-13-12-14-16-35/h12-18,25-26,29-33,47-48H,19-24,27-28H2,1-11H3/t29-,30-,31-,32-,33-/m0/s1 | | Definition date: | 2023-05-25 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | (2~{S})-2-[[(2~{S})-2-[(6-chloranyl-1~{H}-indol-3-yl)methyl-[(2~{S})-2-[[(2~{S})-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-~{N}-(3,3-dimethylbutyl)-~{N}-[(2~{S})-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide |
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 | | SD0 | | Name: | (S)-5-amino-2-(4-(2-amino-2-carboxyethyl)phenyl)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborinan-2-uide | | Formula: | C13 H20 B N2 O6 | | SMILES: | N[CH](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O | | InChi: | InChI=1S/C13H20BN2O6/c15-11(12(18)19)5-9-1-3-10(4-2-9)14(20)21-7-13(16,6-17)8-22-14/h1-4,11,17,20H,5-8,15-16H2,(H,18,19)/q-1/t11-,13-,14+/m0/s1 | | Synonyms: | (2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-$l^{3}-oxidanyl-1,3,2$l^{4}-dioxaborinan-2-yl]phenyl]propanal | | Definition date: | 2023-08-30 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | (2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-oxidanyl-1,3-dioxa-2-boranuidacyclohex-2-yl]phenyl]propanoic acid |
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 | | A1AAB | | Name: | N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea | | Formula: | C19 H17 F3 N8 O2 S | | SMILES: | FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC | | InChi: | InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31) | | Definition date: | 2023-12-12 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea |
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 | | A1AFH | | Name: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide | | Formula: | C17 H19 N3 O4 | | SMILES: | NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC | | InChi: | InChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1 | | Definition date: | 2024-02-23 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide |
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 | | A1AFO | | Name: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide | | Formula: | C16 H17 N3 O4 | | SMILES: | NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC | | InChi: | InChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1 | | Definition date: | 2024-02-23 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide |
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 | | A1H14 | | Name: | Ibrutinib (unbound form) | | Formula: | C25 H24 N6 O2 | | SMILES: | Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C | | InChi: | InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1 | | Synonyms: | 1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | | Definition date: | 2024-01-11 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 1-[(3~{S})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
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 | | A1H2H | | Name: | (2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid | | Formula: | C9 H9 F N2 O4 | | SMILES: | N[CH](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O | | InChi: | InChI=1S/C9H9FN2O4/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)12(15)16/h1-3,7H,4,11H2,(H,13,14)/t7-/m0/s1 | | Definition date: | 2024-01-18 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | (2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid |
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 | | A1H2I | | Name: | (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid | | Formula: | C11 H12 N2 O4 | | SMILES: | N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O | | InChi: | InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1 | | Definition date: | 2024-01-18 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid |
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 | | A1H6E | | Name: | 7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine | | Formula: | C28 H27 Cl2 N3 O2 S2 | | SMILES: | Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6 | | InChi: | InChI=1S/C28H27Cl2N3O2S2/c29-24-14-19(6-8-23(24)20-4-2-1-3-5-20)18-31-21-16-28(17-21)10-12-33(13-11-28)37(34,35)22-7-9-25-26(15-22)36-27(30)32-25/h1-9,14-15,21,31H,10-13,16-18H2 | | Synonyms: | GW2331 | | Definition date: | 2024-03-20 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine |
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 | | A1H6F | | Name: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine | | Formula: | C30 H32 Cl N3 O2 S | | SMILES: | Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1 | | InChi: | InChI=1S/C30H32ClN3O2S/c1-22-18-26-8-5-9-29(30(26)33-20-22)37(35,36)34-16-13-23(14-17-34)12-15-32-21-24-10-11-27(28(31)19-24)25-6-3-2-4-7-25/h2-11,18-20,23,32H,12-17,21H2,1H3 | | Synonyms: | SCH66336 | | Definition date: | 2024-03-20 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine |
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 | | A1H6I | | Name: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine | | Formula: | C28 H30 Cl N3 O2 S2 | | SMILES: | Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3 | | InChi: | InChI=1S/C28H30ClN3O2S2/c1-20-31-27-10-8-24(18-28(27)35-20)36(33,34)32-15-12-21(13-16-32)11-14-30-19-22-7-9-25(26(29)17-22)23-5-3-2-4-6-23/h2-10,17-18,21,30H,11-16,19H2,1H3 | | Definition date: | 2024-03-20 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine |
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 | | A1H6J | | Name: | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate | | Formula: | C28 H30 Cl N3 O4 S2 | | SMILES: | COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3 | | InChi: | InChI=1S/C28H30ClN3O4S2/c1-36-28(33)19-32(38(34,35)23-11-13-26-27(17-23)37-20-31-26)15-7-3-6-14-30-18-21-10-12-24(25(29)16-21)22-8-4-2-5-9-22/h2,4-5,8-13,16-17,20,30H,3,6-7,14-15,18-19H2,1H3 | | Synonyms: | Antibiotic 1233A, Bound Form | | Definition date: | 2024-03-20 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate |
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 | | A1H7J | | Name: | ~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide | | Formula: | C12 H18 B N2 O5 S | | SMILES: | O[B]1(O)O[CH](CN[S](=O)(=O)N2CCCC2)c3ccccc13 | | InChi: | InChI=1S/C12H18BN2O5S/c16-13(17)11-6-2-1-5-10(11)12(20-13)9-14-21(18,19)15-7-3-4-8-15/h1-2,5-6,12,14,16-17H,3-4,7-9H2/t12-/m0/s1 | | Definition date: | 2024-04-02 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | ~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide |
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 | | 9M5 | | Name: | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide | | Formula: | C27 H33 N5 O2 | | SMILES: | CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4 | | InChi: | InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m0/s1 | | Definition date: | 2021-11-19 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide |
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 | | 7TN | | Name: | Iguratimod | | Formula: | C17 H14 N2 O6 S | | SMILES: | CS(=O)(=O)Nc1cc2OC=C(NC=O)C(=O)c2cc1Oc1ccccc1 | | InChi: | InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20) | | Synonyms: | T 614 | | Definition date: | 2021-08-20 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | N-{7-[(methanesulfonyl)amino]-4-oxo-6-phenoxy-4H-1-benzopyran-3-yl}formamide |
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 | | 25I | | Name: | Fluzoparib | | Formula: | C22 H16 F4 N6 O2 | | SMILES: | Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F | | InChi: | InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33) | | Synonyms: | SHR3162 | | Definition date: | 2022-12-06 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 4-[[4-fluoranyl-3-[[2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one |
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 | | C6J | | Name: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium | | Formula: | C8 H14 N O6 P2 | | SMILES: | O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O | | InChi: | InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1 | | Definition date: | 2017-09-14 | | Last modified: | 2024-04-25 | | Release date: | 2017-12-13 | | Identifier: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium |
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 | | C6M | | Name: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium | | Formula: | C10 H18 N O6 P2 | | SMILES: | O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O | | InChi: | InChI=1S/C10H17NO6P2/c1-2-6-11-7-4-3-5-9(11)8-10(18(12,13)14)19(15,16)17/h3-5,7,10H,2,6,8H2,1H3,(H3-,12,13,14,15,16,17)/p+1 | | Definition date: | 2017-09-14 | | Last modified: | 2024-04-25 | | Release date: | 2017-12-13 | | Identifier: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium |
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 | | EQ1 | | Name: | 2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium | | Formula: | C23 H30 N13 O14 P2 | | SMILES: | NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N)P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O)C3O)C(O)C2O)C(=O)N1 | | InChi: | InChI=1S/C23H29N13O14P2/c24-21-29-15-9(17(41)31-21)27-5-33(15)19-13(39)11(37)7(49-19)3-47-51(43,44)35-1-2-36(23(35)26)52(45,46)48-4-8-12(38)14(40)20(50-8)34-6-28-10-16(34)30-22(25)32-18(10)42/h1-2,5-8,11-14,19-20,26,37-40H,3-4H2,(H8,24,25,29,30,31,32,41,42,43,44,45,46)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | | Definition date: | 2018-01-25 | | Last modified: | 2024-04-25 | | Release date: | 2018-05-30 | | Identifier: | 2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (non-preferred name) |
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 | | 50L | | Name: | (5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one | | Formula: | C10 H14 N5 O8 P | | SMILES: | O=P(O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O | | InChi: | InChI=1S/C10H14N5O8P/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(23-7)3-22-24(19,20)21/h1-2,4-7,16-17H,3H2,(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1 | | Definition date: | 2015-07-08 | | Last modified: | 2024-04-25 | | Release date: | 2015-08-12 | | Identifier: | (5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one |
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