20T
Summary
| Name: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide |
| Formula: | C26 H24 F3 N4 O10 P S |
| Formal charge: | 0 |
| Formula weight: | 672.524 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[5-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methylcarbamoyl]pyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnn(c4nc3)C5OC(C(O)C5O)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H24F3N4O10PS/c27-26(28,29)17-2-1-3-19(9-17)45(40,41)18-6-4-14(5-7-18)10-31-24(36)16-8-15-12-32-33(23(15)30-11-16)25-22(35)21(34)20(43-25)13-42-44(37,38)39/h1-9,11-12,20-22,25,34-35H,10,13H2,(H,31,36)(H2,37,38,39)/t20-,21-,22-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | MBKCNGJHWVWHDL-NMOFPLQQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ncc3cc(cnc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cccc(c5)C(F)(F)F |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2ncc3cc(cnc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cccc(c5)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnn(c4nc3)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnn(c4nc3)C5C(C(C(O5)COP(=O)(O)O)O)O)C(F)(F)F |
