OML
概要
| 表記: | (1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
| 別名: | C5a-fluoro-valienide |
| 組成式: | C7 H11 F O5 |
| 電荷: | 0 |
| 化学式量: | 194.158 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 | (1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},3~{R},4~{R})-5-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
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 | OC1C(CO)=C(F)C(O)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C7H11FO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1 |
| InChIKey | InChI | 1.03 | SSCXFYOTIWXWGR-BWBBJGPYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC1=C(F)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OCC1=C(F)[CH](O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(C1=C([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1=C(C(C(C(C1O)O)O)O)F)O |
