MA3
概要
表記: | methyl 4-thio-alpha-D-glucopyranoside |
別名: | O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE methyl 4-thio-alpha-D-glucoside; methyl 4-thio-D-glucoside; methyl 4-thio-glucoside |
組成式: | C7 H14 O5 S |
電荷: | 0 |
化学式量: | 210.248 Da |
分子種別: | D-saccharide |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | methyl 4-thio-alpha-D-glucopyranoside |
OpenEye OEToolkits | 1.5.0 | (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-5-sulfanyl-oxane-3,4-diol |
PDB-CARE | 1.0 | O1-methyl-4-deoxy-4-thio-a-D-glucose |
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 | OC1C(O)C(S)C(OC1OC)CO |
SMILES_CANONICAL | CACTVS | 3.341 | CO[C@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O |
SMILES | CACTVS | 3.341 | CO[CH]1O[CH](CO)[CH](S)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | COC1C(C(C(C(O1)CO)S)O)O |
InChI | InChI | 1.03 | InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1 |
InChIKey | InChI | 1.03 | PFROTWRHYMLGHR-GKHCUFPYSA-N |