FQP
概要
| 表記: | 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE |
| 組成式: | C6 H8 F3 N3 O7 P2 |
| 電荷: | 0 |
| 化学式量: | 353.086 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-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen 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)(F)c1nc(N)c(cn1)COP(=O)(O)OP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(ncc1CO[P@@](O)(=O)O[P](O)(O)=O)C(F)(F)F |
| SMILES | CACTVS | 3.341 | Nc1nc(ncc1CO[P](O)(=O)O[P](O)(O)=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c(nc(n1)C(F)(F)F)N)CO[P@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c(nc(n1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15) |
| InChIKey | InChI | 1.03 | UKNJCTHTCAKKNG-UHFFFAOYSA-N |
