A1BTR
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-[4-[5-[(4~{S})-4-(4-fluorophenyl)-2-oxidanylidene-piperidin-1-yl]pyridin-2-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C36 H40 F N8 O14 P2 |
| Formal charge: | 1 |
| Formula weight: | 889.694 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 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-{5-[(4S)-4-(4-fluorophenyl)-2-oxopiperidin-1-yl]pyridin-2-yl}pyridin-1-ium (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | [[(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-[4-[5-[(4~{S})-4-(4-fluorophenyl)-2-oxidanylidene-piperidin-1-yl]pyridin-2-yl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Fc1ccc(cc1)C1CC(=O)N(CC1)c1ccc(nc1)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C36H39FN8O14P2/c37-22-3-1-19(2-4-22)21-9-12-44(27(46)13-21)23-5-6-24(39-14-23)20-7-10-43(11-8-20)35-31(49)29(47)25(57-35)15-55-60(51,52)59-61(53,54)56-16-26-30(48)32(50)36(58-26)45-18-42-28-33(38)40-17-41-34(28)45/h1-8,10-11,14,17-18,21,25-26,29-32,35-36,47-50H,9,12-13,15-16H2,(H3-,38,40,41,51,52,53,54)/p+1/t21-,25+,26+,29+,30+,31+,32+,35+,36+/m0/s1 |
| InChIKey | InChI | 1.06 | YXMWUEIFXJCCGP-GWXVEVFSSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[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)[n+]5ccc(cc5)c6ccc(cn6)N7CC[C@@H](CC7=O)c8ccc(F)cc8)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5ccc(cc5)c6ccc(cn6)N7CC[CH](CC7=O)c8ccc(F)cc8)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1[C@H]2CCN(C(=O)C2)c3ccc(nc3)c4cc[n+](cc4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1C2CCN(C(=O)C2)c3ccc(nc3)c4cc[n+](cc4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)F |
