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

• ChemBase编号: 2886
• 分子式: C6H12O5S
• 平均质量: 196.22148
• 单一同位素质量: 196.04054448
• SMILES: OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1S
• Canonical SMILES: OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1S)O)O
• InChI: InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m0/s1
• InChIKey: KGSURTOFVLAWDC-RUTHBDMASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
• IUPAC传统名: 4-thio-β-D-glucopyranose
• 别名: 4-Thio-Beta-D-Glucopyranose; 4-Thio-D-Glucose; 4-Deoxy-4-Thio-Beta-D-Glucopyranose

登记号

• PubChem SID: 160966333; 46505174; 46504652; 46508236
• PubChem CID: 46936599

理论计算性质

JChem

• Acid pKa: 9.493529
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -1.9772933
• LogD (pH = 7.4): -1.980492
• Log P: -1.9772522
• 摩尔折射率: 42.1334 cm^3
• 极化性: 17.486748 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.36
• LOG S: -0.57
• 溶解度: 5.30e+01 g/l

详细说明

DrugBank - DB03584

Drug information: experimental

DrugBank - DB03188

Drug information: experimental

DrugBank - DB03599

Drug information: experimental