TGB
Summary
| Name: | [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid |
| Formula: | C18 H23 N6 O13 P3 S |
| Formal charge: | 0 |
| Formula weight: | 656.394 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-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H23N6O13P3S/c1-20-10-5-3-2-4-9(10)18(26)35-14-11(6-33-38(27,28)36-39(29,30)37-40(31,32)41)34-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,27,28)(H,29,30)(H2,19,21,22)(H2,31,32,41)/t11-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | MAHRZZRRCDZDJN-LSCFUAHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S |
