YAR
概要
| 表記: | (2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid |
| 組成式: | C14 H21 N2 O7 P S |
| 電荷: | 0 |
| 化学式量: | 392.365 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{E})-4-ethylsulfanyl-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-butanoic 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 | 12.01 | O=C(O)C(\CCSCC)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,15,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)/b11-7-,16-12+ |
| InChIKey | InChI | 1.06 | BRPPVXUZMWRMGM-YAHQYOFBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O |
| SMILES | CACTVS | 3.385 | CCSCCC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCSCC/C(=N\C=C/1\C(=CNC(=C1O)C)COP(=O)(O)O)/C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCSCCC(=NC=C1C(=CNC(=C1O)C)COP(=O)(O)O)C(=O)O |
