HD6
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~{S})-4-[[3-(2-hexadecylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
| Formula: | C37 H68 N7 O16 P3 S |
| Formal charge: | 0 |
| Formula weight: | 991.959 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-(2-hexadecylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C37H68N7O16P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-64-22-20-39-28(45)18-19-40-35(48)32(47)37(2,3)24-57-63(54,55)60-62(52,53)56-23-27-31(59-61(49,50)51)30(46)36(58-27)44-26-43-29-33(38)41-25-42-34(29)44/h25-27,30-32,36,46-47H,4-24H2,1-3H3,(H,39,45)(H,40,48)(H,52,53)(H,54,55)(H2,38,41,42)(H2,49,50,51)/t27-,30-,31-,32-,36-/m1/s1 |
| InChIKey | InChI | 1.03 | HCCBNDDJPKNSLM-HNOUMJPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
