FOO
概要
| 表記: | (3E)-4-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}-2-IMINOBUT-3-ENOIC ACID |
| 組成式: | C11 H13 N2 O7 P |
| 電荷: | 0 |
| 化学式量: | 316.204 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 | (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-iminobut-3-enoic acid |
| OpenEye OEToolkits | 1.5.0 | (E)-4-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]-2-imino-but-3-enoic 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=C(O)C(=[N@H])\C=C\c1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(=N)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=CC(=N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)\C=C\C(=N)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=N)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H13N2O7P/c1-6-10(14)8(2-3-9(12)11(15)16)7(4-13-6)5-20-21(17,18)19/h2-4,12,14H,5H2,1H3,(H,15,16)(H2,17,18,19)/b3-2+,12-9- |
| InChIKey | InChI | 1.03 | RFCLOBQLGFQJHL-LDEIZCIFSA-N |
