sodium (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylate

• ChemBase编号: 174523
• 分子式: C16H15NaO9
• 平均质量: 374.27467
• 单一同位素质量: 374.06137634
• SMILES: [C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1ccc2c(c1)oc(=O)cc2C)O)O)O)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O.[Na+]
• InChI: InChI=1S/C16H16O9.Na/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22;/h2-5,11-14,16,18-20H,1H3,(H,21,22);/q;+1/p-1/t11-,12-,13+,14+,16+;/m0./s1
• InChIKey: DJVQUWOKCARXPZ-OMZMBYLHSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylate
• IUPAC传统名: sodium (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxane-2-carboxylate
• 别名: 4-Methylumbelliferyl α-L-Iduronic Acid, Sodium Salt; 4-Methylumbelliferyl α-L-Idopyranosiduronic Acid, Sodium Salt

登记号

• CAS号: 89157-94-8
• PubChem SID: 164230433
• PubChem CID: 71307170

理论计算性质

• Acid pKa: 2.9729717
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.6557503
• LogD (pH = 7.4): -3.6463246
• Log P: -0.16860466
• 摩尔折射率: 90.6604 cm^3
• 极化性: 31.74887 Å^3
• 极化表面积: 145.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol; Water
• 外观: White Solid
• 熔点: 193-195°C

安全信息

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

详细说明

Toronto Research Chemicals - M334701

A fluorogenic substrate in the assay of a-L-Iduronidase. Useful for the detection of Hurlers syndrome.

参考文献

• Matalon, R., et al.: Biochem. Biophys. Res. Commun., 47, 959 (1972)