MPM
概要
| 表記: | (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHONIC ACID |
| 組成式: | C12 H20 N2 O8 P2 |
| 電荷: | 0 |
| 化学式量: | 382.243 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 | [(1R)-1-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-1-methylpropyl]phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [(2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butan-2-yl]phosphonic acid |
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)c1/C=N/C(C)(CC)P(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CC[C](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@](C)(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)(N=Cc1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H20N2O8P2/c1-4-12(3,23(16,17)18)14-6-10-9(7-22-24(19,20)21)5-13-8(2)11(10)15/h5-6,15H,4,7H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-6+/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | CFHOMAMSGWRSCJ-CHJAJTDHSA-N |
