(2S,3S,4R,5S)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}oxane-2,3,5-triol

• ChemBase编号: 3510
• 分子式: C10H18O9
• 平均质量: 282.24452
• 单一同位素质量: 282.09508216
• SMILES: OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](O)CO[C@@H]([C@H]1O)O
• InChI: InChI=1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-/m0/s1
• InChIKey: XAQWBYJKZNCZPL-BAUARHHTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5S)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}oxane-2,3,5-triol
• IUPAC传统名: (2S,3S,4R,5S)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}oxane-2,3,5-triol
• 别名: Ara-Alpha(1,3)-Xyl

登记号

• PubChem SID: 46507065; 160966949
• PubChem CID: 46936813

理论计算性质

JChem

• Acid pKa: 11.272141
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -3.4427056
• LogD (pH = 7.4): -3.4427633
• Log P: -3.442705
• 摩尔折射率: 56.4117 cm^3
• 极化性: 23.939238 Å^3
• 极化表面积: 149.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.92
• LOG S: 0.36
• 溶解度: 6.43e+02 g/l

详细说明

DrugBank - DB03870

Drug information: experimental