(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol

• ChemBase编号: 3085
• 分子式: C7H14O5S
• 平均质量: 210.24806
• 单一同位素质量: 210.05619455
• SMILES: CO[C@H]1O[C@@H](CO)[C@H](S)[C@@H](O)[C@@H]1O
• Canonical SMILES: CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)S
• InChI: 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-/m0/s1
• InChIKey: PFROTWRHYMLGHR-RRNSMKEASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol
• 别名: O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose

登记号

• PubChem SID: 46507145; 160966529
• PubChem CID: 46936664

理论计算性质

JChem

• Acid pKa: 9.499488
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.334166
• LogD (pH = 7.4): -1.3373178
• Log P: -1.3341258
• 摩尔折射率: 46.8846 cm^3
• 极化性: 19.363392 Å^3
• 极化表面积: 79.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.79
• LOG S: -0.71
• 溶解度: 4.06e+01 g/l

详细说明

DrugBank - DB03406

Drug information: experimental