KWM
Summary
| 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~{S})-5-[(9~{S},11~{R})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| Synonyms: | GSK2879552 |
| Formula: | C36 H49 N9 O16 P2 |
| Formal charge: | 0 |
| Formula weight: | 925.772 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(8S,10R)-10-hydroxy-13,14-dimethyl-4,6-dioxo-8-phenyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-1,3,5,11-benzotetraazacyclotridecin-1-yl]pentyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [[(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~{S})-5-[(9~{S},11~{R})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=O)NCN(c3c(NC(CC(C1)c2ccccc2)O)cc(C)c(C)c3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(C(C4O)O)n5cnc6c5ncnc6N |
| InChI | InChI | 1.03 | InChI=1S/C36H49N9O16P2/c1-18-8-22-23(9-19(18)2)44(16-41-36(53)43-28(49)11-21(10-27(48)42-22)20-6-4-3-5-7-20)12-24(46)30(50)25(47)13-58-62(54,55)61-63(56,57)59-14-26-31(51)32(52)35(60-26)45-17-40-29-33(37)38-15-39-34(29)45/h3-9,15,17,21,24-27,30-32,35,42,46-48,50-52H,10-14,16H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,43,49,53)/t21-,24-,25+,26+,27+,30-,31+,32+,35+/m0/s1 |
| InChIKey | InChI | 1.03 | SBYKCXFDZHDKMO-WNNJLNMTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N[C@H](O)C[C@@H](CC(=O)NC(=O)NCN(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)c2cc1C)c6ccccc6 |
| SMILES | CACTVS | 3.385 | Cc1cc2N[CH](O)C[CH](CC(=O)NC(=O)NCN(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c2cc1C)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)N(CNC(=O)NC(=O)C[C@H](C[C@H](N2)O)c3ccccc3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)N(CNC(=O)NC(=O)CC(CC(N2)O)c3ccccc3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O |
