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

• ChemBase编号: 2959
• 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]2[C@@H](CO)O[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](O)[C@H]([C@@H]([C@H]1S[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m0/s1
• InChIKey: VDQIIPZYLPYPNM-SYQMOTIOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 46507245; 160966406
• PubChem CID: 46936622

理论计算性质

JChem

• Acid pKa: 11.289908
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -4.392245
• LogD (pH = 7.4): -4.3923
• Log P: -4.392244
• 摩尔折射率: 74.6875 cm^3
• 极化性: 31.24687 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: -2.94
• LOG S: 0.08
• 溶解度: 4.31e+02 g/l

详细说明

DrugBank - DB03263

Drug information: experimental