A1IWL
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~{R},5~{R})-5-[(5~{S})-5-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]-2,3,4,5-tetrahydrooxepino[2,3-c]pyridin-8-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C30 H41 F2 N8 O16 P2 |
| Formal charge: | 1 |
| Formula weight: | 869.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | 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~{R},5~{R})-5-[(5~{S})-5-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]-2,3,4,5-tetrahydrooxepino[2,3-c]pyridin-8-ium-8-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H40F2N8O16P2/c1-38(29(45)37-19-10-50-11-30(19,31)32)15-3-2-6-51-16-7-39(5-4-14(15)16)27-23(43)21(41)17(54-27)8-52-57(46,47)56-58(48,49)53-9-18-22(42)24(44)28(55-18)40-13-36-20-25(33)34-12-35-26(20)40/h4-5,7,12-13,15,17-19,21-24,27-28,41-44H,2-3,6,8-11H2,1H3,(H4-,33,34,35,37,45,46,47,48,49)/p+1/t15-,17+,18+,19+,21+,22+,23+,24+,27+,28+/m0/s1 |
| InChIKey | InChI | 1.06 | QTVONEVUIRFLLQ-VZMMFNMKSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN([C@H]1CCCOc2c[n+](ccc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)C(=O)N[C@@H]7COCC7(F)F |
| SMILES | CACTVS | 3.385 | CN([CH]1CCCOc2c[n+](ccc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)C(=O)N[CH]7COCC7(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN([C@H]1CCCOc2c1cc[n+](c2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)N[C@@H]7COCC7(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C1CCCOc2c1cc[n+](c2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)NC7COCC7(F)F |
