RMW
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
| Formula: | C39 H52 N8 O16 P3 S |
| Formal charge: | 1 |
| Formula weight: | 1013.86 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)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-1-ium-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C39H51N8O16P3S/c1-39(2,21-60-66(57,58)63-65(55,56)59-20-28-33(62-64(52,53)54)32(49)38(61-28)47-23-45-31-35(40)43-22-44-36(31)47)34(50)37(51)42-14-11-30(48)41-15-18-67-29(19-24-12-16-46(3)17-13-24)27-10-6-8-25-7-4-5-9-26(25)27/h4-10,12-13,16-17,22-23,28-29,32-34,38,49-50H,11,14-15,18-21H2,1-3H3,(H7-,40,41,42,43,44,48,51,52,53,54,55,56,57,58)/p+1/t28-,29-,32-,33-,34+,38-/m1/s1 |
| InChIKey | InChI | 1.03 | OYNQMIGIWWZLSR-UAMJECFJSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1ccc(C[C@@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)c5cccc6ccccc56)cc1 |
| SMILES | CACTVS | 3.385 | C[n+]1ccc(C[CH](SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)c5cccc6ccccc56)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@H](Cc4cc[n+](cc4)C)c5cccc6c5cccc6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(Cc4cc[n+](cc4)C)c5cccc6c5cccc6)O |
