P3F
概要
表記: | PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFLUOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRIDIN-3-YLMETHYL)ESTER |
組成式: | C18 H18 F3 N4 O7 P |
電荷: | 0 |
化学式量: | 490.327 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-6-methyl-4-[(E)-{[({[2-(trifluoromethyl)phenyl]carbonyl}amino)acetyl]hydrazono}methyl]pyridin-3-yl}methyl dihydrogen phosphate (non-preferred name) |
OpenEye OEToolkits | 1.5.0 | [5-hydroxy-6-methyl-4-[(E)-[2-[[2-(trifluoromethyl)phenyl]carbonylamino]ethanoylhydrazinylidene]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)(F)c1ccccc1C(=O)NCC(=O)N/N=C/c2c(cnc(c2O)C)COP(=O)(O)O |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O |
SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\NC(=O)CNC(=O)c2ccccc2C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(=O)CNC(=O)c2ccccc2C(F)(F)F)O |
InChI | InChI | 1.03 | InChI=1S/C18H18F3N4O7P/c1-10-16(27)13(11(6-22-10)9-32-33(29,30)31)7-24-25-15(26)8-23-17(28)12-4-2-3-5-14(12)18(19,20)21/h2-7,27H,8-9H2,1H3,(H,23,28)(H,25,26)(H2,29,30,31)/b24-7+ |
InChIKey | InChI | 1.03 | MCLYFEQPXXDFPI-HCBMXOAHSA-N |