(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oxane-3,4,5-triol

• ChemBase编号: 3986
• 分子式: C12H22O10S
• 平均质量: 358.36208
• 单一同位素质量: 358.0933679
• SMILES: OC[C@H]1O[C@@H](S[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](S[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8-,9-,10+,11+,12-
• InChIKey: SYKYBMOFPMXDRQ-SOIZYFOBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oxane-3,4,5-triol
• IUPAC传统名: @thiodigalactoside
• 别名: Thiodigalactoside

登记号

• PubChem SID: 160967421; 46509001
• PubChem CID: 46936966

理论计算性质

JChem

• Acid pKa: 12.167404
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -4.3804226
• LogD (pH = 7.4): -4.3804297
• Log P: -4.3804226
• 摩尔折射率: 74.6979 cm^3
• 极化性: 31.254087 Å^3
• 极化表面积: 180.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.97
• LOG S: 0.1
• 溶解度: 4.52e+02 g/l

详细说明

DrugBank - DB04396

Drug information: experimental