WUN
概要
| 表記: | 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranose |
| 別名: | (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4-diol 4-chlorobenzyl-alpha-D-glucosamine; 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucose; 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-D-glucose; 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-glucose |
| 組成式: | C13 H18 Cl N O5 |
| 電荷: | 0 |
| 化学式量: | 303.739 Da |
| 分子種別: | D-saccharide, alpha linking |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranose |
| OpenEye OEToolkits | 1.9.2 | (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4-diol |
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 | Clc1ccc(cc1)COC2C(OC(O)C(N)C2O)CO |
| InChI | InChI | 1.03 | InChI=1S/C13H18ClNO5/c14-8-3-1-7(2-4-8)6-19-12-9(5-16)20-13(18)10(15)11(12)17/h1-4,9-13,16-18H,5-6,15H2/t9-,10-,11-,12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | TULSZOYZXKMPMM-VEGXAWMVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O |
| SMILES | CACTVS | 3.385 | N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccc(Cl)cc2)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O)CO)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1COC2C(OC(C(C2O)N)O)CO)Cl |
