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

• ChemBase编号: 1828
• 分子式: C12H22O10
• 平均质量: 326.29708
• 单一同位素质量: 326.1212969
• SMILES: OC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O1)O[C@@H]1[C@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O[C@@H]1[C@H](CO)O[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1
• InChIKey: DSYGIMVFFQCOQZ-PWALRWBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160965283; 46506293
• PubChem CID: 46936294

理论计算性质

JChem

• Acid pKa: 11.274627
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -4.013081
• LogD (pH = 7.4): -4.0131383
• Log P: -4.01308
• 摩尔折射率: 67.2396 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: -3.15
• LOG S: 0.23
• 溶解度: 5.50e+02 g/l

详细说明

DrugBank - DB02065

Drug information: experimental