[(2R,3S,4S,5R,6S)-4-hydroxy-2-(methoxycarbonyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

• ChemBase编号: 174526
• 分子式: C17H18O15S2
• 平均质量: 526.44582
• 单一同位素质量: 526.00871188
• 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)OC
• Canonical SMILES: COC(=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
• InChI: InChI=1S/C17H18O15S2/c1-7-5-11(18)29-10-6-8(3-4-9(7)10)28-17-14(32-34(24,25)26)12(19)13(31-33(21,22)23)15(30-17)16(20)27-2/h3-6,12-15,17,19H,1-2H3,(H,21,22,23)(H,24,25,26)/t12-,13-,14+,15+,17+/m0/s1
• InChIKey: DLNDEAPJMZWFNH-DEQQHWRFSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-4-hydroxy-2-(methoxycarbonyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-(sulfooxy)oxan-3-yl]oxidanesulfonic acid
• IUPAC传统名: [(2R,3S,4S,5R,6S)-4-hydroxy-2-(methoxycarbonyl)-6-[(4-methyl-2-oxochromen-7-yl)oxy]-5-(sulfooxy)oxan-3-yl]oxidanesulfonic acid
• 别名: 4-Methylumbelliferyl α-L-Idopyranosiduronic Acid Methyl Ester 2,4-Disulfate

登记号

• PubChem SID: 164230436
• PubChem CID: 71750699

理论计算性质

• Acid pKa: -2.5847468
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): -4.665533
• LogD (pH = 7.4): -4.665538
• Log P: -3.9482546
• 摩尔折射率: 104.576 cm^3
• 极化性: 43.82745 Å^3
• 极化表面积: 218.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - M334720

A byproduct formed during the preparation of fluorogenic enzyme substrates