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

• ChemBase编号: 2974
• 分子式: C12H22O10
• 平均质量: 326.29708
• 单一同位素质量: 326.1212969
• SMILES: OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@H](O)C[C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2/t4-,5-,6+,7-,8-,9+,10-,11+,12+/m0/s1
• InChIKey: FDCIWBIYHZDLEG-BBBNVXSOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6S)-2-{[(2R,3R,4S,6S)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: @2'-deoxymaltose
• 别名: 2'-Deoxymaltose

登记号

• PubChem SID: 46507891; 160966421
• PubChem CID: 46936629

理论计算性质

JChem

• Acid pKa: 11.977921
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -3.802737
• LogD (pH = 7.4): -3.8027482
• Log P: -3.8027368
• 摩尔折射率: 66.826 cm^3
• 极化性: 28.251106 Å^3
• 极化表面积: 169.3 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: -3.22
• LOG S: 0.22
• 溶解度: 5.45e+02 g/l

详细说明

DrugBank - DB03281

Drug information: experimental