Z4S
概要
| 表記: | 1,6-anhydro-N-acetyl-beta-D-glucopyranosamine |
| 別名: | N-[(1R,2S,3R,4R,5R)-2,3-bis(oxidanyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide 1,6-anhydro-N-acetyl-beta-D-glucosamine; 1,6-anhydro-N-acetyl-D-glucosamine; 1,6-anhydro-N-acetyl-glucosamine |
| 組成式: | C8 H13 N O5 |
| 電荷: | 0 |
| 化学式量: | 203.193 Da |
| 分子種別: | D-saccharide |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(1R,2S,3R,4R,5R)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]oct-4-yl]acetamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | N-[(1R,2S,3R,4R,5R)-2,3-bis(oxidanyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide |
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(NC2C(O)C(O)C1OC2OC1)C |
| InChI | InChI | 1.03 | InChI=1S/C8H13NO5/c1-3(10)9-5-7(12)6(11)4-2-13-8(5)14-4/h4-8,11-12H,2H2,1H3,(H,9,10)/t4-,5-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | PJFUEEUSPVNDFW-FMDGEEDCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H]2CO[C@@H]1O2 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH]1[CH](O)[CH](O)[CH]2CO[CH]1O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H]2CO[C@@H]1O2)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC1C(C(C2COC1O2)O)O |
