PZ7
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C28 H36 F3 N8 O14 P2 |
| Formal charge: | 1 |
| Formula weight: | 827.573 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-({(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6S)-3H-imidazo[2,1-i]purin-3-yl]oxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{(1S)-1-[N-methyl(2,2,2-trifluoroethyl)carbamamido]ethyl}pyridin-1-ium (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)CNC(=O)N(C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c3ncn3ccnc43)C(O)C2O)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C28H35F3N8O14P2/c1-14(36(2)27(44)33-11-28(29,30)31)15-3-6-37(7-4-15)25-21(42)19(40)16(51-25)9-49-54(45,46)53-55(47,48)50-10-17-20(41)22(43)26(52-17)39-13-34-18-23-32-5-8-38(23)12-35-24(18)39/h3-8,12-14,16-17,19-22,25-26,40-43H,9-11H2,1-2H3,(H2-,33,44,45,46,47,48)/p+1/t14-,16+,17+,19+,20+,21+,22+,25+,26+/m0/s1 |
| InChIKey | InChI | 1.03 | HWZJNOWKRSQFHS-SCQTVLMASA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[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)n4cnc5c6nccn6cnc45)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | C[CH](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c6nccn6cnc45)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cc[n+](cc1)[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)n4cnc5c4ncn6c5ncc6)O)O)O)O)N(C)C(=O)NCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncn6c5ncc6)O)O)O)O)N(C)C(=O)NCC(F)(F)F |
