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

• ChemBase编号: 174524
• 分子式: C16H13Na3O15S2
• 平均质量: 578.36473
• 单一同位素质量: 577.93889456
• SMILES: [C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1ccc2c(c1)oc(=O)cc2C)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])O)OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H16O15S2.3Na/c1-6-4-10(17)28-9-5-7(2-3-8(6)9)27-16-13(31-33(24,25)26)11(18)12(30-32(21,22)23)14(29-16)15(19)20;;;/h2-5,11-14,16,18H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/t11-,12-,13+,14+,16+;;;/m0.../s1
• InChIKey: BFDXDGDNWQYHSF-GLEGKCEBSA-K

名称和登记号

名称

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

登记号

• PubChem SID: 164230434
• PubChem CID: 71750696

理论计算性质

• Acid pKa: -2.650781
• 质子受体: 12
• 质子供体: 1
• LogD (pH = 5.5): -7.65383
• LogD (pH = 7.4): -8.320244
• Log P: -4.1660905
• 摩尔折射率: 108.4006 cm^3
• 极化性: 41.453075 Å^3
• 极化表面积: 237.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid

详细说明

Toronto Research Chemicals - M334710

Intermediate in the production of fluorogenic substrates for enzyme assays.