6DF
概要
| 表記: | [6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate |
| 組成式: | C16 H19 N2 O5 P |
| 電荷: | 0 |
| 化学式量: | 350.306 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.5 | [6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]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 |
| InChI | InChI | 1.03 | InChI=1S/C16H19N2O5P/c1-11(13-6-4-3-5-7-13)18-9-15-14(10-23-24(20,21)22)8-17-12(2)16(15)19/h3-9,11,19H,10H2,1-2H3,(H2,20,21,22)/b18-9+/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | ZBWJIKYNMPWLJE-PBFYJAPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2 |
| SMILES | CACTVS | 3.385 | C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C)c2ccccc2)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)c2ccccc2)O |
