LLF
概要
| 表記: | (4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE |
| 別名: | (E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE |
| 組成式: | C10 H13 F2 N2 O5 P |
| 電荷: | 0 |
| 化学式量: | 310.191 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (4-{(E)-[(2,2-difluoroethyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [4-(2,2-difluoroethyliminomethyl)-5-hydroxy-6-methyl-pyridin-3-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 | 10.04 | FC(F)C/N=C/c1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=NCC(F)F)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=NCC(F)F)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(F)F)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C10H13F2N2O5P/c1-6-10(15)8(3-13-4-9(11)12)7(2-14-6)5-19-20(16,17)18/h2-3,9,15H,4-5H2,1H3,(H2,16,17,18)/b13-3+ |
| InChIKey | InChI | 1.03 | OXVHZSPVJUCFDH-QLKAYGNNSA-N |
