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

• ChemBase编号: 174525
• 分子式: C16H14Na2O12S
• 平均质量: 476.3197
• 单一同位素质量: 476.00013545
• SMILES: [C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1ccc2c(c1)oc(=O)cc2C)OS(=O)(=O)[O-])O)O)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)OS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H16O12S.2Na/c1-6-4-10(17)26-9-5-7(2-3-8(6)9)25-16-14(28-29(22,23)24)12(19)11(18)13(27-16)15(20)21;;/h2-5,11-14,16,18-19H,1H3,(H,20,21)(H,22,23,24);;/q;2*+1/p-2/t11-,12-,13+,14+,16+;;/m0../s1
• InChIKey: BGWMBPGUPUSUIU-CEWNINSASA-L

名称和登记号

名称

• IUPAC标准名: disodium (2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-(sulfonatooxy)oxane-2-carboxylate
• IUPAC传统名: disodium (2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]-5-(sulfonatooxy)oxane-2-carboxylate
• 别名: 4-Methylumbelliferyl α-L-Iduronic Acid-2-sulfate Sodium Salt; 4-Methyl-2-oxo-2H-1-benzopyran-7-yl α-L-Idopyranosiduronic Acid 2-(Hydrogen Sulfate); 4-Methylumbelliferyl α-L-Idopyranosiduronic Acid 2-Sulfate Disodium Salt

登记号

• PubChem SID: 164230435
• PubChem CID: 71750698

理论计算性质

• Acid pKa: -2.1564047
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -5.196666
• LogD (pH = 7.4): -5.9895983
• Log P: -2.0711079
• 摩尔折射率: 99.5305 cm^3
• 极化性: 36.583553 Å^3
• 极化表面积: 191.78 Å^2
• 可自由旋转的化学键: 5
• 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: >220°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - M334715

A fluorogenic substrate in the assay of α-L-Iduronidase. A fluorimetric enzyme assay for the diagnosis of MPS II (Hunter disease).

参考文献

• Matalon, R., et al.: Biochem. Biophys. Res. Commun., 47, 959 (1972)
• Voznyi, Y.V., et al.: J. Inherit. Metab. Dis., 24, 675 (2001)