A1JK8
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~{S})-5-(5-dodecyl-3-propyl-1,2,3$l^{4}-triazacyclopenta-2,4-dien-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C32 H55 N8 O13 P2 |
| Formal charge: | 1 |
| Formula weight: | 821.772 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~{S})-5-(5-dodecyl-3-propyl-1,2,3-triazol-3-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H54N8O13P2/c1-3-5-6-7-8-9-10-11-12-13-14-21-16-38(15-4-2)37-40(21)32-28(44)26(42)23(52-32)18-50-55(47,48)53-54(45,46)49-17-22-25(41)27(43)31(51-22)39-20-36-24-29(33)34-19-35-30(24)39/h16,19-20,22-23,25-28,31-32,41-44H,3-15,17-18H2,1-2H3,(H3-,33,34,35,45,46,47,48)/p+1/t22-,23-,25-,26-,27-,28-,31-,32+/m1/s1 |
| InChIKey | InChI | 1.06 | GXGCWOFWCBSDFH-ZGLWUQATSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCc1c[n+](CCC)nn1[C@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCc1c[n+](CCC)nn1[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCc1c[n+](nn1[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)CCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCc1c[n+](nn1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)CCC |
