| ZQJ | Name: | 2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one | Formula: | C8 H11 N3 O | SMILES: | O=C1C=C2CNCCC2=NN1C | InChi: | InChI=1S/C8H11N3O/c1-11-8(12)4-6-5-9-3-2-7(6)10-11/h4,9H,2-3,5H2,1H3 | Definition date: | 2021-05-19 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one |
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| ZQM | Name: | N-{2-[(propan-2-yl)sulfanyl]phenyl}urea | Formula: | C10 H14 N2 O S | SMILES: | CC(C)Sc1ccccc1NC(N)=O | InChi: | InChI=1S/C10H14N2OS/c1-7(2)14-9-6-4-3-5-8(9)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) | Definition date: | 2021-05-19 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | N-{2-[(propan-2-yl)sulfanyl]phenyl}urea |
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| Q5Q | Name: | 3,6-dibromo-1-(hydroxymethyl)carbazole | Formula: | C13 H9 Br2 N O | SMILES: | Cc1ccc2[nH]c3c(O)cc(Br)c(Br)c3c2c1 | InChi: | InChI=1S/C13H9Br2NO/c1-6-2-3-9-7(4-6)11-12(15)8(14)5-10(17)13(11)16-9/h2-5,16-17H,1H3 | Synonyms: | 3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol | Definition date: | 2020-05-18 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol |
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| TG8 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate | Formula: | C18 H22 N6 O11 P2 | SMILES: | CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 | InChi: | InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-11(6-32-37(30,31)35-36(27,28)29)33-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1 | Definition date: | 2020-12-22 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate |
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| TGB | Name: | [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid | Formula: | C18 H23 N6 O13 P3 S | SMILES: | CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34 | InChi: | InChI=1S/C18H23N6O13P3S/c1-20-10-5-3-2-4-9(10)18(26)35-14-11(6-33-38(27,28)36-39(29,30)37-40(31,32)41)34-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,27,28)(H,29,30)(H2,19,21,22)(H2,31,32,41)/t11-,13-,14-,17-/m1/s1 | Definition date: | 2020-12-22 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid |
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| TK2 | Name: | 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine | Formula: | C30 H30 N4 O | SMILES: | Cc1c(COc2ccc3nc(CN)c(NCCc4ccccc4)n3c2)cccc1c5ccccc5 | InChi: | InChI=1S/C30H30N4O/c1-22-25(13-8-14-27(22)24-11-6-3-7-12-24)21-35-26-15-16-29-33-28(19-31)30(34(29)20-26)32-18-17-23-9-4-2-5-10-23/h2-16,20,32H,17-19,21,31H2,1H3 | Definition date: | 2020-12-23 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine |
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| TZH | Name: | (5-methyl-2-nitro-phenyl) cyclobutanecarboxylate | Formula: | C12 H14 N O4 | SMILES: | Cc1ccc(c(OC(=O)C2CCC2)c1)[N+](O)=O | InChi: | InChI=1S/C12H14NO4/c1-8-5-6-10(13(15)16)11(7-8)17-12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H,15,16)/q+1 | Definition date: | 2021-01-14 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | (2-cyclobutylcarbonyloxy-4-methyl-phenyl)-oxidanyl-oxidanylidene-azanium |
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| QRE | Name: | 2-[3,6-bis(oxidanyl)-9~{H}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]benzoic acid | Formula: | C27 H26 N2 O7 S | SMILES: | OC(=O)CCCCCNC(=S)Nc1ccc([CH]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O | InChi: | InChI=1S/C27H26N2O7S/c30-16-6-9-19-22(13-16)36-23-14-17(31)7-10-20(23)25(19)18-8-5-15(12-21(18)26(34)35)29-27(37)28-11-3-1-2-4-24(32)33/h5-10,12-14,25,30-31H,1-4,11H2,(H,32,33)(H,34,35)(H2,28,29,37) | Definition date: | 2020-07-29 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 2-[3,6-bis(oxidanyl)-9~{H}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]benzoic acid |
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| QRH | Name: | (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide | Formula: | C36 H38 N O3 P | SMILES: | O=C(NCCCCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)C=CC=Cc4ccc5OCOc5c4 | InChi: | InChI=1S/C36H38NO3P/c38-36(23-13-12-16-30-24-25-34-35(28-30)40-29-39-34)37-26-14-1-2-15-27-41(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33/h3-13,16-25,28,41H,1-2,14-15,26-27,29H2,(H,37,38)/b16-12+,23-13+ | Definition date: | 2020-07-29 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide |
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| EW3 | Name: | [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | Formula: | C9 H14 F N2 O8 P | SMILES: | O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O | InChi: | InChI=1S/C9H14FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h4,6-8,14H,1-3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 | Definition date: | 2020-02-10 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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| EWC | Name: | [(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | Formula: | C10 H14 N5 O9 P | SMILES: | NC1=NC(=O)[C]2(N1)N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)NC2=O | InChi: | InChI=1S/C10H14N5O9P/c11-8-12-6(17)10(14-8)7(18)13-9(19)15(10)5-1-3(16)4(24-5)2-23-25(20,21)22/h3-5,16H,1-2H2,(H,13,18,19)(H2,20,21,22)(H3,11,12,14,17)/t3-,4+,5+,10+/m0/s1 | Definition date: | 2020-02-12 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | [(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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| FXR | Name: | 6-azanyl-11-methyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide | Formula: | C19 H16 N6 O2 | SMILES: | CC1=CC=CN2C(=O)c3cc(c(N)nc3N=C12)C(=O)NCc4cccnc4 | InChi: | InChI=1S/C19H16N6O2/c1-11-4-3-7-25-17(11)24-16-14(19(25)27)8-13(15(20)23-16)18(26)22-10-12-5-2-6-21-9-12/h2-9H,10H2,1H3,(H2,20,23)(H,22,26) | Definition date: | 2020-07-05 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 6-azanyl-11-methyl-2-oxidanylidene-~{N}-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide |
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| G6U | Name: | ~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine | Formula: | C16 H19 F6 N O S | SMILES: | CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F | InChi: | InChI=1S/C16H19F6NOS/c1-11(2)4-6-23-5-3-7-25(24)14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+/t25-/m0/s1 | Definition date: | 2020-08-03 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | ~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine |
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| GEC | Name: | 4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol | Formula: | C20 H22 O6 | SMILES: | COc1cc(ccc1O)[CH]2OC[CH]3[CH]2CO[CH]3c4ccc(O)c(OC)c4 | InChi: | InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 | Synonyms: | (+)-pinoresinol | Definition date: | 2020-08-22 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol |
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| GEF | Name: | 4-[(3R,3aS,6R,6aS)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol | Formula: | C20 H22 O6 | SMILES: | COc1cc(ccc1O)[CH]2OC[CH]3[CH]2CO[CH]3c4ccc(O)c(OC)c4 | InChi: | InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 | Synonyms: | (-)-pinoresinol | Definition date: | 2020-08-22 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 4-[(3~{R},3~{a}~{S},6~{R},6~{a}~{S})-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol |
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| GFR | Name: | 4-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol | Formula: | C20 H24 O6 | SMILES: | COc1cc(C[CH]2CO[CH]([CH]2CO)c3ccc(O)c(OC)c3)ccc1O | InChi: | InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1 | Synonyms: | (-)-Lariciresinol | Definition date: | 2020-08-27 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 4-[[(3~{S},4~{S},5~{R})-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol |
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| GFU | Name: | 4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol | Formula: | C20 H24 O6 | SMILES: | COc1cc(C[CH]2CO[CH]([CH]2CO)c3ccc(O)c(OC)c3)ccc1O | InChi: | InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1 | Synonyms: | (+)-Lariciresinol | Definition date: | 2020-08-27 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 4-[[(3~{R},4~{R},5~{S})-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol |
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| GNU | Name: | (2S,3S)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol | Formula: | C20 H26 O6 | SMILES: | COc1cc(C[CH](CO)[CH](CO)Cc2ccc(O)c(OC)c2)ccc1O | InChi: | InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1 | Synonyms: | (+)-secoisolariciresinol | Definition date: | 2020-09-04 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | (2~{S},3~{S})-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol |
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| GO6 | Name: | (2R,3R)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol | Formula: | C20 H26 O6 | SMILES: | COc1cc(C[CH](CO)[CH](CO)Cc2ccc(O)c(OC)c2)ccc1O | InChi: | InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 | Synonyms: | (-)-secoisolariciresinol | Definition date: | 2020-09-04 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | (2~{R},3~{R})-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol |
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| 06M | Name: | 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one | Formula: | C26 H25 N7 O2 S | SMILES: | CS(=N)(=O)C1(CC1)c1cc(nc(n1)c1ccnc2[NH]ccc21)C1=CN(CCC=C)C(=O)c2[NH]ccc12 | InChi: | InChI=1S/C26H25N7O2S/c1-3-4-13-33-15-19(16-5-10-28-22(16)25(33)34)20-14-21(26(8-9-26)36(2,27)35)32-24(31-20)18-7-12-30-23-17(18)6-11-29-23/h3,5-7,10-12,14-15,27-28H,1,4,8-9,13H2,2H3,(H,29,30)/t36-/m1/s1 | Definition date: | 2021-06-03 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one |
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| 8Y9 | Name: | [(2~{R},3~{S},5~{R})-5-[(5~{S})-5-carbamimidamido-2,4-bis(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2-yl]methy
l dihydrogen phosphate | Formula: | C9 H16 N5 O8 P | SMILES: | NC(=N)N[CH]1N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O | InChi: | InChI=1S/C9H16N5O8P/c10-8(11)12-6-7(16)13-9(17)14(6)5-1-3(15)4(22-5)2-21-23(18,19)20/h3-6,15H,1-2H2,(H4,10,11,12)(H,13,16,17)(H2,18,19,20)/t3-,4+,5+,6-/m0/s1 | Synonyms: | (S)-Gh | Definition date: | 2017-11-07 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | [(2~{R},3~{S},5~{R})-5-[(5~{S})-5-carbamimidamido-2,4-bis(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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| USS | Name: | 3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one | Formula: | C22 H22 F N3 O2 | SMILES: | Fc4ccc(C(=O)CCCN1CC=C(CC1)N2C(Nc3c2cccc3)=O)cc4 | InChi: | InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) | Synonyms: | droperidol | Definition date: | 2020-05-29 | Last modified: | 2021-05-28 | Release date: | 2021-06-02 | Identifier: | 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one |
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| USY | Name: | N-[4-(4-fluorophenyl)-4-oxobutyl]guanidine | Formula: | C11 H14 F N3 O | SMILES: | C(=N)(N)NCCCC(c1ccc(F)cc1)=O | InChi: | InChI=1S/C11H14FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6H,1-2,7H2,(H4,13,14,15) | Definition date: | 2020-06-01 | Last modified: | 2021-05-28 | Release date: | 2021-06-02 | Identifier: | N-[4-(4-fluorophenyl)-4-oxobutyl]guanidine |
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| UT7 | Name: | oxa(dethia)-CoA | Formula: | C21 H36 N7 O17 P3 | SMILES: | OCCNC(=O)CCNC(C(O)C(COP(OP(O)(=O)OCC1C(OP(O)(O)=O)C(O)C(O1)n3c2ncnc(c2nc3)N)(O)=O)(C)C)=O | InChi: | InChI=1S/C21H36N7O17P3/c1-21(2,16(32)19(33)24-4-3-12(30)23-5-6-29)8-42-48(39,40)45-47(37,38)41-7-11-15(44-46(34,35)36)14(31)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,29,31-32H,3-8H2,1-2H3,(H,23,30)(H,24,33)(H,37,38)(H,39,40)(H2,22,25,26)(H2,34,35,36)/t11-,14-,15-,16+,20-/m1/s1 | Synonyms: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl
(3R)-3-hydroxy-4-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate | Definition date: | 2020-06-01 | Last modified: | 2021-05-28 | Release date: | 2021-06-02 | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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| UTA | Name: | acetyl-oxa(dethia)-CoA | Formula: | C23 H38 N7 O18 P3 | SMILES: | n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(=O)OP(OCC(C)(C)C(C(NCCC(NCCOC(C)=O)=O)=O)O)(=O)O)OP(O)(O)=O | InChi: | InChI=1S/C23H38N7O18P3/c1-12(31)43-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-45-51(41,42)48-50(39,40)44-8-13-17(47-49(36,37)38)16(33)22(46-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 | Synonyms: | (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl acetate | Definition date: | 2020-06-01 | Last modified: | 2021-05-28 | Release date: | 2021-06-02 | Identifier: | (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl acetate (non-preferred name) |
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