M6T
概要
| 表記: | 6'-METHYL-THIAMIN DIPHOSPHATE |
| 組成式: | C13 H20 N4 O7 P2 S |
| 電荷: | 0 |
| 化学式量: | 438.333 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 1.5.0 | [2-[3-[(4-amino-2,6-dimethyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate |
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_CANONICAL | CACTVS | 3.341 | Cc1nc(C)c(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1nc(C)c(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@](=O)(O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22) |
| InChIKey | InChI | 1.03 | XTYXJYCWAJSHCY-UHFFFAOYSA-N |
