(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(sulfooxy)methyl]oxolan-3-yl]oxy}-5-(sulfooxy)oxane-2-carboxylic acid

• ChemBase编号: 171517
• 分子式: C12H20O17S2
• 平均质量: 500.407
• 单一同位素质量: 500.01419118
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)CO)COS(=O)(=O)O)OS(=O)(=O)O)O)O)C(=O)O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1OS(=O)(=O)O)O)O)COS(=O)(=O)O
• InChI: InChI=1S/C12H20O17S2/c13-1-3-5(14)8(4(26-3)2-25-30(19,20)21)27-12-10(29-31(22,23)24)7(16)6(15)9(28-12)11(17)18/h3-10,12-16H,1-2H2,(H,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5-,6+,7+,8-,9-,10-,12-/m1/s1
• InChIKey: FAMLQSCGIQGDPV-KNVKOCHKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(sulfooxy)methyl]oxolan-3-yl]oxy}-5-(sulfooxy)oxane-2-carboxylic acid
• IUPAC传统名: (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(sulfooxy)methyl]oxolan-3-yl]oxy}-5-(sulfooxy)oxane-2-carboxylic acid
• 别名: O-(α-L-Idopyranosyluronic Acid 2-Sulfate-(1-4)-2,5-anhydro-Mannitol-6-sulfate

登记号

• CAS号: 69180-27-4
• PubChem SID: 164227427
• PubChem CID: 71749448

理论计算性质

• Acid pKa: -2.3685684
• 质子受体: 15
• 质子供体: 7
• LogD (pH = 5.5): -11.28077
• LogD (pH = 7.4): -12.153738
• Log P: -7.705025
• 摩尔折射率: 87.1578 cm^3
• 极化性: 38.341633 Å^3
• 极化表面积: 273.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: 186-191°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - I225000

A substrate for Hunters syndrome.