HCP
概要
| 表記: | 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID |
| 組成式: | C13 H20 N2 O8 P2 |
| 電荷: | 0 |
| 化学式量: | 394.254 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 | (1-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}cyclopentyl)phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]cyclopentyl]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)C2(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=NC2(CCCC2)[P](O)(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=NC2(CCCC2)[P](O)(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2(CCCC2)P(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2(CCCC2)P(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H20N2O8P2/c1-9-12(16)11(10(6-14-9)8-23-25(20,21)22)7-15-13(24(17,18)19)4-2-3-5-13/h6-7,16H,2-5,8H2,1H3,(H2,17,18,19)(H2,20,21,22)/b15-7+ |
| InChIKey | InChI | 1.03 | NPYNJFSRGFRPCR-VIZOYTHASA-N |
