NPL
概要
| 表記: | N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE |
| 組成式: | C9 H16 N2 O5 P |
| 電荷: | 1 |
| 化学式量: | 263.208 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-(aminomethyl)-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridinium |
| OpenEye OEToolkits | 1.5.0 | [4-(aminomethyl)-5-hydroxy-1,6-dimethyl-pyridin-1-ium-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)OCc1c[n+](c(c(O)c1CN)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1c(O)c(CN)c(CO[P](O)(O)=O)c[n+]1C |
| SMILES | CACTVS | 3.341 | Cc1c(O)c(CN)c(CO[P](O)(O)=O)c[n+]1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(c[n+]1C)COP(=O)(O)O)CN)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(c[n+]1C)COP(=O)(O)O)CN)O |
| InChI | InChI | 1.03 | InChI=1S/C9H15N2O5P/c1-6-9(12)8(3-10)7(4-11(6)2)5-16-17(13,14)15/h4H,3,5,10H2,1-2H3,(H2-,12,13,14,15)/p+1 |
| InChIKey | InChI | 1.03 | BDHMQTZHNOSTBZ-UHFFFAOYSA-O |
