Q1O
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-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: | C26 H36 F3 N8 O15 P2 |
| Formal charge: | 1 |
| Formula weight: | 819.551 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-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-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-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(n3cnc4c3NC(N)=NC4=O)C(O)C2O)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C26H35F3N8O15P2/c1-11(35(2)25(43)31-9-26(27,28)29)12-3-5-36(6-4-12)22-18(40)16(38)13(50-22)7-48-53(44,45)52-54(46,47)49-8-14-17(39)19(41)23(51-14)37-10-32-15-20(37)33-24(30)34-21(15)42/h3-6,10-11,13-14,16-19,22-23,38-41H,7-9H2,1-2H3,(H5-,30,31,33,34,42,43,44,45,46,47)/p+1/t11-,13+,14+,16+,17+,18+,19+,22+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | AXVQRIRSWQIBFH-NAZZXAPQSA-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)n4cnc5C(=O)N=C(N)Nc45)[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)n4cnc5C(=O)N=C(N)Nc45)[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)n4cnc5c4NC(=NC5=O)N)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)n4cnc5c4NC(=NC5=O)N)O)O)O)O)N(C)C(=O)NCC(F)(F)F |
