A1JZ0
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~{R})-5-[3-[(1~{S})-1-[4-[[2,2-bis(fluoranyl)-2-[(3~{R})-oxolan-3-yl]ethanoyl]amino]phenyl]ethyl]-2-methyl-imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C33 H43 F2 N8 O15 P2 |
| Formal charge: | 1 |
| Formula weight: | 891.683 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~{R})-5-[3-[(1~{S})-1-[4-[[2,2-bis(fluoranyl)-2-[(3~{R})-oxolan-3-yl]ethanoyl]amino]phenyl]ethyl]-2-methyl-imidazol-1-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/C33H42F2N8O15P2/c1-16(18-3-5-20(6-4-18)40-32(48)33(34,35)19-7-10-53-11-19)41-8-9-42(17(41)2)30-26(46)24(44)21(56-30)12-54-59(49,50)58-60(51,52)55-13-22-25(45)27(47)31(57-22)43-15-39-23-28(36)37-14-38-29(23)43/h3-6,8-9,14-16,19,21-22,24-27,30-31,44-47H,7,10-13H2,1-2H3,(H4-,36,37,38,40,48,49,50,51,52)/p+1/t16-,19+,21+,22+,24+,25+,26+,27+,30+,31+/m0/s1 |
| InChIKey | InChI | 1.06 | YOAQEOBHMJLHTQ-BNBAIGBUSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](n1cc[n+]([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)c1C)c6ccc(NC(=O)C(F)(F)[C@@H]7CCOC7)cc6 |
| SMILES | CACTVS | 3.385 | C[CH](n1cc[n+]([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)c1C)c6ccc(NC(=O)C(F)(F)[CH]7CCOC7)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1n(cc[n+]1[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)[C@@H](C)c6ccc(cc6)NC(=O)C([C@@H]7CCOC7)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1n(cc[n+]1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(C)c6ccc(cc6)NC(=O)C(C7CCOC7)(F)F |
