A1JZX
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})-3,4-bis(oxidanyl)-5-[4-[[4-(pyridin-2-ylcarbamoylamino)phenyl]methyl]pyridin-1-yl]oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C33 H38 N9 O14 P2 |
| Formal charge: | 1 |
| Formula weight: | 846.654 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})-3,4-bis(oxidanyl)-5-[4-[[4-(pyridin-2-ylcarbamoylamino)phenyl]methyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H37N9O14P2/c34-29-24-30(37-16-36-29)42(17-38-24)32-28(46)26(44)22(55-32)15-53-58(50,51)56-57(48,49)52-14-21-25(43)27(45)31(54-21)41-11-8-19(9-12-41)13-18-4-6-20(7-5-18)39-33(47)40-23-3-1-2-10-35-23/h1-12,16-17,21-22,25-28,31-32,43-46H,13-15H2,(H5-,34,35,36,37,39,40,47,48,49,50,51)/p+1/t21-,22-,25-,26-,27-,28-,31-,32-/m1/s1 |
| InChIKey | InChI | 1.06 | JVLHZSGKHMPWSQ-GPHOQWJVSA-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(Cc6ccc(NC(=O)Nc7ccccn7)cc6)cc5)[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(Cc6ccc(NC(=O)Nc7ccccn7)cc6)cc5)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)NC(=O)Nc2ccc(cc2)Cc3cc[n+](cc3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)NC(=O)Nc2ccc(cc2)Cc3cc[n+](cc3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O |
