PLR
概要
| 表記: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE |
| 別名: | 4'-DEOXYPYRIDOXINE PHOSPHATE |
| 組成式: | C8 H12 N O5 P |
| 電荷: | 0 |
| 化学式量: | 233.158 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 | (5-hydroxy-4,6-dimethylpyridin-3-yl)methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | (5-hydroxy-4,6-dimethyl-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 | O=P(O)(O)OCc1cnc(c(O)c1C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(cnc(c1O)C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13) |
| InChIKey | InChI | 1.03 | RBCOYOYDYNXAFA-UHFFFAOYSA-N |
