| TI0 | Name: | 4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside | Formula: | C14 H18 N2 O8 | SMILES: | [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(O)C(O)C1NC(C)=O | InChi: | InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1 | Definition date: | 2022-07-21 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside |
|
| UBO | Name: | beta-D-rhamnopyranose | Formula: | C6 H12 O5 | SMILES: | OC1C(O)C(C)OC(O)C1O | InChi: | InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m1/s1 | Synonyms: | 6-deoxy-beta-D-mannopyranose | Definition date: | 2022-08-16 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 6-deoxy-beta-D-mannopyranose |
|
| TLR | Name: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide | Formula: | C21 H19 F3 N4 O4 | SMILES: | OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccnc(OC)c1 | InChi: | InChI=1S/C21H19F3N4O4/c1-32-16-10-12(6-8-25-16)7-9-26-19(30)17-18(29)20(31)28-15(27-17)11-13-4-2-3-5-14(13)21(22,23)24/h2-6,8,10,29H,7,9,11H2,1H3,(H,26,30)(H,27,28,31) | Definition date: | 2022-07-27 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide |
|
| 0I0 | Name: | 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]-N-(2-pyren-1-yloxyethyl)ethanamide | Formula: | C37 H31 N3 O7 | SMILES: | CN1C(=O)N(CC(=O)NCCOc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O | InChi: | InChI=1S/C37H31N3O7/c1-20-24(35(44)34-27(41)7-4-8-28(34)42)14-15-26-31(20)36(45)40(37(46)39(26)2)19-30(43)38-17-18-47-29-16-12-23-10-9-21-5-3-6-22-11-13-25(29)33(23)32(21)22/h3,5-6,9-16,41H,4,7-8,17-19H2,1-2H3,(H,38,43) | Definition date: | 2022-01-20 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]-~{N}-(2-pyren-1-yloxyethyl)ethanamide |
|
| KIZ | Name: | [(2~{R})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium | Formula: | C11 H16 F N2 O | SMILES: | CN(C)C(=O)[CH]([NH3+])Cc1ccc(F)cc1 | InChi: | InChI=1S/C11H15FN2O/c1-14(2)11(15)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,7,13H2,1-2H3/p+1/t10-/m1/s1 | Definition date: | 2022-05-26 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | [(2~{R})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium |
|
| KJ6 | Name: | 6-methyl-4-oxidanyl-pyran-2-one | Formula: | C6 H6 O3 | SMILES: | CC1=CC(=CC(=O)O1)O | InChi: | InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 | Definition date: | 2022-05-26 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 6-methyl-4-oxidanyl-pyran-2-one |
|
| KJF | Name: | [(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium | Formula: | C14 H21 N2 O | SMILES: | [NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2 | InChi: | InChI=1S/C14H20N2O/c15-13(14(17)16-10-4-5-11-16)9-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2/p+1/t13-/m1/s1 | Definition date: | 2022-05-26 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | [(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium |
|
| KJN | Name: | [(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium | Formula: | C12 H19 N2 O | SMILES: | CN(C)C(=O)[CH]([NH3+])CCc1ccccc1 | InChi: | InChI=1S/C12H18N2O/c1-14(2)12(15)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,8-9,13H2,1-2H3/p+1/t11-/m1/s1 | Definition date: | 2022-05-26 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | [(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium |
|
| KK0 | Name: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one | Formula: | C10 H10 Cl N O | SMILES: | Clc1ccc(cc1)[CH]2CCC(=O)N2 | InChi: | InChI=1S/C10H10ClNO/c11-8-3-1-7(2-4-8)9-5-6-10(13)12-9/h1-4,9H,5-6H2,(H,12,13)/t9-/m0/s1 | Definition date: | 2022-05-26 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one |
|
| KKI | Name: | 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile | Formula: | C21 H23 N5 O | SMILES: | O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N | InChi: | InChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1 | Definition date: | 2022-05-26 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile |
|
| KKW | Name: | [(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone | Formula: | C22 H23 Cl N4 O S | SMILES: | Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45 | InChi: | InChI=1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/t17-,19-/m1/s1 | Definition date: | 2022-05-26 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | [(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone |
|
| 7VE | Name: | 4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide | Formula: | C31 H30 N5 O7 S | SMILES: | COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCCn6cc(COc7ccc(cc7)[S](N)(=O)=O)nn6 | InChi: | InChI=1S/C31H30N5O7S/c1-39-28-8-3-20-13-27-25-15-30-29(42-19-43-30)14-21(25)9-11-35(27)17-26(20)31(28)40-12-2-10-36-16-22(33-34-36)18-41-23-4-6-24(7-5-23)44(32,37)38/h3-8,13-17H,2,9-12,18-19H2,1H3,(H2,32,37,38)/q+1 | Definition date: | 2021-09-07 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 |
|
| 7W8 | Name: | 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile | Formula: | C18 H17 F N4 | SMILES: | CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)c3C#N)c2 | InChi: | InChI=1S/C18H17FN4/c1-23(2)10-11-3-6-16(19)14(7-11)12-4-5-13-15(9-20)18(21)22-17(13)8-12/h3-8,22H,10,21H2,1-2H3 | Synonyms: | 2-Amino-6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1H-indole-3-carbonitrile | Definition date: | 2021-09-09 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1~{H}-indole-3-carbonitrile |
|
| KRU | Name: | 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone | Formula: | C19 H21 N2 O | SMILES: | O=C([CH]1C[CH](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3 | InChi: | InChI=1S/C19H20N2O/c22-19(21-12-15-8-4-5-9-16(15)13-21)18-10-17(11-20-18)14-6-2-1-3-7-14/h1-9,17-18,20H,10-13H2/p+1/t17-,18-/m1/s1 | Definition date: | 2022-06-07 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 1,3-dihydroisoindol-2-yl-[(2~{R},4~{S})-4-phenylpyrrolidin-1-ium-2-yl]methanone |
|
| 7ZX | Name: | 4-bromanyl-1,2-oxazole | Formula: | C3 H2 Br N O | SMILES: | Brc1conc1 | InChi: | InChI=1S/C3H2BrNO/c4-3-1-5-6-2-3/h1-2H | Definition date: | 2021-09-21 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 4-bromanyl-1,2-oxazole |
|
| KZF | Name: | 2-(cyclohexylazaniumyl)ethanesulfonate | Formula: | C8 H17 N O3 S | SMILES: | [O-][S](=O)(=O)CC[NH2+]C1CCCCC1 | InChi: | InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12) | Definition date: | 2022-06-08 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 2-(cyclohexylazaniumyl)ethanesulfonate |
|
| JQX | Name: | [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone | Formula: | C22 H24 Br Cl N2 O2 | SMILES: | COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[CH]3C2)c4ccc(Cl)cc4 | InChi: | InChI=1S/C22H24BrClN2O2/c1-28-20-4-2-3-19(21(20)23)22(27)26-12-11-25-13-16(7-10-18(25)14-26)15-5-8-17(24)9-6-15/h2-6,8-9,16,18H,7,10-14H2,1H3/t16-,18+/m0/s1 | Definition date: | 2022-05-07 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | [(7~{R},9~{a}~{R})-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone |
|
| LWR | Name: | (3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone | Formula: | C53 H84 N2 O13 | SMILES: | OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=NOCC)/C1)CCC2C | InChi: | InChI=1S/C53H84N2O13/c1-12-66-54-41-31-45(35(5)28-39-22-24-43(56)46(29-39)64-10)67-52(61)42-20-16-17-25-55(42)51(60)50(59)53(62)38(8)21-23-40(68-53)30-44(63-9)33(3)19-15-13-14-18-32(2)26-36(6)47(57)49(65-11)48(58)37(7)27-34(41)4/h13-15,18-19,27,32,34-36,38-40,42-46,48-49,56,58,62H,12,16-17,20-26,28-31H2,1-11H3/b15-13+,18-14+,33-19+,37-27+,54-41-/t32-,34-,35-,36-,38-,39+,40+,42+,43-,44+,45+,46-,48-,49+,53-/m1/s1 | Definition date: | 2022-03-09 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | (3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone |
|
| 7QW | Name: | 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one | Formula: | C20 H21 N3 O | SMILES: | N[CH]1CCN(C1)Cc2cccc(c2)c3ccc4c(O)nccc4c3 | InChi: | InChI=1S/C20H21N3O/c21-18-7-9-23(13-18)12-14-2-1-3-15(10-14)16-4-5-19-17(11-16)6-8-22-20(19)24/h1-6,8,10-11,18H,7,9,12-13,21H2,(H,22,24)/t18-/m1/s1 | Definition date: | 2021-08-20 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 6-[3-[(3-azanylpyrrolidin-1-yl)methyl]phenyl]isoquinolin-1-ol |
|
| 7RQ | Name: | N-[6-[[9-(dimethylamino)-12H-benzo[a]phenoxazin-5-yl]amino]hexyl]-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[oxidanyl(oxidanylidene)-$l^4-azanyl]benzamide | Formula: | C38 H39 N5 O7 | SMILES: | CN(C)c1ccc2Nc3c(Oc2c1)cc(NCCCCCCNC(=O)c4ccc(C(=O)C5=C(O)CCCC5=O)c(c4)[N+]([O-])=O)c6ccccc36 | InChi: | InChI=1S/C38H39N5O7/c1-42(2)24-15-17-28-33(21-24)50-34-22-29(25-10-5-6-11-26(25)36(34)41-28)39-18-7-3-4-8-19-40-38(47)23-14-16-27(30(20-23)43(48)49)37(46)35-31(44)12-9-13-32(35)45/h5-6,10-11,14-17,20-22,39,41,44H,3-4,7-9,12-13,18-19H2,1-2H3,(H,40,47) | Definition date: | 2021-10-15 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | ~{N}-[6-[[9-(dimethylamino)-12~{H}-benzo[a]phenoxazin-5-yl]amino]hexyl]-3-nitro-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzamide |
|
| 88O | Name: | 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid | Formula: | C17 H14 Cl N3 O4 | SMILES: | [O-][N+](=O)c1ccc(NCCc2c[NH]c3cc(Cl)ccc32)c(c1)C(=O)O | InChi: | InChI=1S/C17H14ClN3O4/c18-11-1-3-13-10(9-20-16(13)7-11)5-6-19-15-4-2-12(21(24)25)8-14(15)17(22)23/h1-4,7-9,19-20H,5-6H2,(H,22,23) | Definition date: | 2021-09-13 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid |
|
| PZ7 | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Formula: | C28 H36 F3 N8 O14 P2 | SMILES: | FC(F)(F)CNC(=O)N(C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c3ncn3ccnc43)C(O)C2O)C(O)C1O | InChi: | InChI=1S/C28H35F3N8O14P2/c1-14(36(2)27(44)33-11-28(29,30)31)15-3-6-37(7-4-15)25-21(42)19(40)16(51-25)9-49-54(45,46)53-55(47,48)50-10-17-20(41)22(43)26(52-17)39-13-34-18-23-32-5-8-38(23)12-35-24(18)39/h3-8,12-14,16-17,19-22,25-26,40-43H,9-11H2,1-2H3,(H2-,33,44,45,46,47,48)/p+1/t14-,16+,17+,19+,20+,21+,22+,25+,26+/m0/s1 | Definition date: | 2022-05-31 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 1-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-({(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6S)-3H-imidazo[2,1-i]purin-3-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{(1S)-1-[N-methyl(2,2,2-trifluoroethyl)carbamamido]ethyl}pyridin-1-ium (non-preferred name) |
|
| Q0C | Name: | 3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide | Formula: | C18 H17 Cl N4 O | SMILES: | Clc1ccc(cc1)CCC(=O)Nc1[NH]nc(c2ccncc2)c1C | InChi: | InChI=1S/C18H17ClN4O/c1-12-17(14-8-10-20-11-9-14)22-23-18(12)21-16(24)7-4-13-2-5-15(19)6-3-13/h2-3,5-6,8-11H,4,7H2,1H3,(H2,21,22,23,24) | Definition date: | 2022-05-31 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide |
|
| Q0L | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{H}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Formula: | C33 H39 Cl N9 O14 P2 | SMILES: | Clc1ccc(cc1)CCC(=O)Nc1n[NH]c(c1C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O | InChi: | InChI=1S/C33H38ClN9O14P2/c1-16-23(40-41-30(16)39-22(44)7-4-17-2-5-19(34)6-3-17)18-8-10-42(11-9-18)32-27(47)25(45)20(55-32)12-53-58(49,50)57-59(51,52)54-13-21-26(46)28(48)33(56-21)43-15-38-24-29(35)36-14-37-31(24)43/h2-3,5-6,8-11,14-15,20-21,25-28,32-33,45-48H,4,7,12-13H2,1H3,(H5,35,36,37,39,44,49,50,51,52)/p+1/t20-,21-,25-,26-,27-,28-,32-,33-/m1/s1 | Definition date: | 2022-05-31 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 1-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{3-[3-(4-chlorophenyl)propanamido]-4-methyl-1H-pyrazol-5-yl}pyridin-1-ium (non-preferred name) |
|
| Q0U | Name: | [[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Formula: | C25 H34 F3 N8 O14 P2 | SMILES: | FC(F)(F)CNC(=O)N(C)Cc1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O | InChi: | InChI=1S/C25H33F3N8O14P2/c1-34(24(41)30-9-25(26,27)28)6-12-2-4-35(5-3-12)22-18(39)16(37)13(48-22)7-46-51(42,43)50-52(44,45)47-8-14-17(38)19(40)23(49-14)36-11-33-15-20(29)31-10-32-21(15)36/h2-5,10-11,13-14,16-19,22-23,37-40H,6-9H2,1H3,(H4-,29,30,31,32,41,42,43,44,45)/p+1/t13-,14-,16-,17-,18-,19-,22-,23-/m1/s1 | Definition date: | 2022-05-31 | Last modified: | 2022-09-16 | Release date: | 2022-09-21 | Identifier: | 1-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{[N-methyl(2,2,2-trifluoroethyl)carbamamido]methyl}pyridin-1-ium (non-preferred name) |
|