trisodium (2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5S)-5-formyl-4-hydroxy-2-[(sulfonatooxy)methyl]oxolan-3-yl]oxy}-3,4-dihydroxy-5-(sulfonatooxy)oxane-2-carboxylate

• ChemBase编号: 171513
• 分子式: C12H15Na3O17S2
• 平均质量: 564.33661
• 单一同位素质量: 563.94437386
• 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)C=O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)O)C(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C[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-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C12H18O17S2.3Na/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;;;/h1,3-10,12,14-16H,2H2,(H,17,18)(H,19,20,21)(H,22,23,24);;;/q;3*+1/p-3/t3-,4-,5-,6+,7+,8-,9-,10-,12-;;;/m1.../s1
• InChIKey: RUHOTWOTDGWTAC-VKWYMCEUSA-K

名称和登记号

名称

• IUPAC标准名: trisodium (2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5S)-5-formyl-4-hydroxy-2-[(sulfonatooxy)methyl]oxolan-3-yl]oxy}-3,4-dihydroxy-5-(sulfonatooxy)oxane-2-carboxylate
• IUPAC传统名: trisodium (2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5S)-5-formyl-4-hydroxy-2-[(sulfonatooxy)methyl]oxolan-3-yl]oxy}-3,4-dihydroxy-5-(sulfonatooxy)oxane-2-carboxylate
• 别名: 2,5-Anhydro-4-O-(2-O-sulfo-α-L-idopyranuronosyl)-D-mannose 6-(Hydrogen Sulfate); O-(α-L-Idopyranosyluronic Acid 2-Sulfate-(1-4)-2,5-anhydromannose-6-sulfate Trisodium Salt, 90%

登记号

• PubChem SID: 164227423
• PubChem CID: 71749446

理论计算性质

• Acid pKa: -2.4100256
• 质子受体: 15
• 质子供体: 3
• LogD (pH = 5.5): -11.142608
• LogD (pH = 7.4): -11.994249
• Log P: -7.596947
• 摩尔折射率: 94.6935 cm^3
• 极化性: 37.466232 Å^3
• 极化表面积: 278.44 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: 205-207°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I192700

A sulfated oligosaccharide isolated from the deamination products of Heparins.

参考文献

• Delaney, S.R., et al.: Biochem. J., 209, 315 (1983)