TMV
概要
| 表記: | THIAMINE-PHOSPHOVANADATE |
| 組成式: | C12 H21 N4 O8 P S V |
| 電荷: | 1 |
| 化学式量: | 463.297 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 | For multi-component charged structures, a total zero charge is required! |
| OpenEye OEToolkits | 1.9.2 | [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl]oxy-tetrakis(oxidanyl)vanadium |
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=P(O[V](O)(O)(O)O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N |
| InChI | InChI | 1.03 | InChI=1S/C12H17N4O4PS.4H2O.V/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);4*1H2;/q;;;;;+5/p-4 |
| InChIKey | InChI | 1.03 | FXAJDHPXAUOYGO-UHFFFAOYSA-J |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[V](O)(O)(O)O)c2C)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[V](O)(O)(O)O)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O[V](O)(O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O[V](O)(O)(O)O |
