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

• ChemBase编号: 1639
• 分子式: C6H12O4S2
• 平均质量: 212.28708
• 单一同位素质量: 212.01770086
• SMILES: OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S
• Canonical SMILES: OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1S)O)O
• InChI: InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1
• InChIKey: MUOMBPNNVXJUGT-UKFBFLRUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-disulfanyloxane-3,4-diol
• IUPAC传统名: 1,4-dithio-α-D-mannose; @1,4-dithio-α-D-mannose
• 别名: 1,4-Deoxy-1,4-Dithio-Beta-D-Glucopyranose; 1,4-Dithio-Alpha-D-Mannose

登记号

• PubChem SID: 46506389; 160965096; 46506459
• PubChem CID: 445999

理论计算性质

JChem

• Acid pKa: 8.588249
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -1.0104725
• LogD (pH = 7.4): -1.0355837
• Log P: -1.0101438
• 摩尔折射率: 48.3538 cm^3
• 极化性: 19.8538 Å^3
• 极化表面积: 69.92 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: -0.41
• LOG S: -1.42
• 溶解度: 8.09e+00 g/l

详细说明

DrugBank - DB01870

Drug information: experimental

DrugBank - DB03857

Drug information: experimental