(2S,3R,4R,5R)-5-amino-3,4,6-trihydroxyoxane-2-carboxylic acid hydrochloride

• ChemBase编号: 160098
• 分子式: C6H12ClNO6
• 平均质量: 229.61558
• 单一同位素质量: 229.03531479
• SMILES: [C@H]1([C@@H]([C@@H](C(O[C@H]1C(=O)O)O)N)O)O.Cl
• Canonical SMILES: OC1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1N)O)O.Cl
• InChI: InChI=1S/C6H11NO6.ClH/c7-1-2(8)3(9)4(5(10)11)13-6(1)12;/h1-4,6,8-9,12H,7H2,(H,10,11);1H/t1-,2-,3-,4+,6?;/m1./s1
• InChIKey: ADRQPIGNSYNVLW-OVRDBETASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R)-5-amino-3,4,6-trihydroxyoxane-2-carboxylic acid hydrochloride
• IUPAC传统名: (2S,3R,4R,5R)-5-amino-3,4,6-trihydroxyoxane-2-carboxylic acid hydrochloride
• 别名: 2-Amino-2-deoxy-D-galacturonic Acid Hydrochloride; 2-Amino-2-deoxygalacturonic Acid Hydrochloride; D-Aminogalacturonic Acid Hydrochloride

登记号

• PubChem SID: 162254233
• PubChem CID: 71313224

理论计算性质

• Acid pKa: 3.0938807
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.983328
• LogD (pH = 7.4): -5.037501
• Log P: -4.984006
• 摩尔折射率: 37.4483 cm^3
• 极化性: 15.99048 Å^3
• 极化表面积: 133.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White to Beige Solid
• 熔点: >135°C (dedc.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A609690

2-Amino-2-deoxygalacturonic acid was a component of the lipopolysaccharide from P. aeruginosa NCTC 8505 and probably occurs in the region of polysaccharide responsible for O-antigenic specificity.

参考文献

• Wilkinson, S.G., et al.: Biochem. J., 149, 783 (1975)