1XC
概要
| 表記: | 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium |
| 組成式: | C26 H25 F2 N3 O10 P S |
| 電荷: | 1 |
| 化学式量: | 640.526 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-[6-[[4-[3,5-bis(fluoranyl)phenyl]sulfonylphenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cn3cc[n+](c3cc4)C5OC(C(O)C5O)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H24F2N3O10PS/c27-17-9-18(28)11-20(10-17)43(38,39)19-4-1-15(2-5-19)12-29-25(34)16-3-6-22-30(13-16)7-8-31(22)26-24(33)23(32)21(41-26)14-40-42(35,36)37/h1-11,13,21,23-24,26,32-33H,12,14H2,(H2-,29,34,35,36,37)/p+1/t21-,23-,24-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | ZYTGSQWLYZVDKX-IGGXFAESSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2ccn3cc(ccc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cc(F)cc(F)c5 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2ccn3cc(ccc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cc(F)cc(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CNC(=O)c2ccc3n(c2)cc[n+]3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)S(=O)(=O)c5cc(cc(c5)F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CNC(=O)c2ccc3n(c2)cc[n+]3C4C(C(C(O4)COP(=O)(O)O)O)O)S(=O)(=O)c5cc(cc(c5)F)F |
