[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]oxidanesulfinic acid

• ChemBase编号: 169554
• 分子式: C6H13NO7S
• 平均质量: 243.23492
• 单一同位素质量: 243.04127276
• SMILES: [C@H]1([C@@H](C(C(NC1CO)OS(=O)O)O)O)O
• Canonical SMILES: OCC1NC(OS(=O)O)C([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H13NO7S/c8-1-2-3(9)4(10)5(11)6(7-2)14-15(12)13/h2-11H,1H2,(H,12,13)/t2?,3-,4-,5?,6?/m0/s1
• InChIKey: RJNDHIKHLAMWHE-UZJJNQGWSA-N

名称和登记号

名称

• IUPAC标准名: [(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]oxidanesulfinic acid
• IUPAC传统名: [(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl]oxidanesulfinic acid
• 别名: 5-Amino-5-deoxy-D-galactopyranose; Galactonojirimycin Bisulfite; 6-(Hydroxymethyl)-2,3,4,6-peperidinetetrol Hydrogensulfite; Galactostatin Bisulfite

登记号

• CAS号: 1196465-02-7
• PubChem SID: 162263686
• PubChem CID: 71317031

理论计算性质

• Acid pKa: 1.7963365
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -5.691051
• LogD (pH = 7.4): -5.719542
• Log P: -4.1026754
• 摩尔折射率: 46.1532 cm^3
• 极化性: 20.22003 Å^3
• 极化表面积: 139.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 146-150°C dec.

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G156500

A β-galactosidase inhibitor.

参考文献

• Miyake, Y, and Ebata, M.: Agric. Biol. Chem., 52, 153 (1988)