HTP
概要
| 表記: | 4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-[1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM |
| 組成式: | C7 H12 N3 O4 |
| 電荷: | 1 |
| 化学式量: | 202.188 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 | (4S,5S,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[1,5-a]pyridin-8-ium |
| OpenEye OEToolkits | 1.5.0 | (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[5,1-f]pyridin-8-ium-4,5,6-triol |
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 | OC2c1cnn[n+]1C(C(O)C2O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]12 |
| SMILES | CACTVS | 3.341 | OC[CH]1[CH](O)[CH](O)[CH](O)c2cn[nH][n+]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c2[n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c2[n+]([nH]n1)C(C(C(C2O)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7-/m1/s1 |
| InChIKey | InChI | 1.03 | QTNWFPNNMUCBLD-XZBKPIIZSA-O |
