Q1X
Summary
| Name: | [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-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: | C26 H37 F3 N8 O17 P3 |
| Formal charge: | 1 |
| Formula weight: | 883.532 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)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~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-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(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C26H36F3N8O17P3/c1-12(35(2)25(41)31-9-26(27,28)29)13-3-5-36(6-4-13)23-19(40)17(38)14(51-23)7-49-56(45,46)54-57(47,48)50-8-15-18(39)20(53-55(42,43)44)24(52-15)37-11-34-16-21(30)32-10-33-22(16)37/h3-6,10-12,14-15,17-20,23-24,38-40H,7-9H2,1-2H3,(H6-,30,31,32,33,41,42,43,44,45,46,47,48)/p+1/t12-,14+,15+,17+,18+,19+,20+,23+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | CRCCOQSTJWKHCH-SGZOYAKRSA-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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[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)n4cnc5c4ncnc5N)OP(=O)(O)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)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)N(C)C(=O)NCC(F)(F)F |
