{[(1S,2R,3R,4S,5R,6R)-2,3,5-trihydroxy-4-{[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

• ChemBase编号: 1794
• 分子式: C9H19O17P3
• 平均质量: 492.158243
• 单一同位素质量: 491.98350904
• SMILES: OCC(=O)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O
• Canonical SMILES: OCC(=O)CO[P@@](=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O
• InChI: InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5-,6-,7+,8+,9-/m1/s1
• InChIKey: JBQPYAMQMBKZDT-CMLZIERQSA-N

名称和登记号

名称

• IUPAC标准名: {[(1S,2R,3R,4S,5R,6R)-2,3,5-trihydroxy-4-{[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• IUPAC传统名: [(1S,2R,3R,4S,5R,6R)-2,3,5-trihydroxy-4-{[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
• 别名: L-Alpha-Glycerophospho-D-Myo-Inositol-4,5-Bis-Phosphate

登记号

• PubChem SID: 46505118; 160965250
• PubChem CID: 46936289

理论计算性质

JChem

• Acid pKa: 0.6236015
• 质子受体: 13
• 质子供体: 9
• LogD (pH = 5.5): -12.11635
• LogD (pH = 7.4): -14.607677
• Log P: -4.784386
• 摩尔折射率: 84.2139 cm^3
• 极化性: 35.561424 Å^3
• 极化表面积: 287.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.82
• LOG S: -1.54
• 溶解度: 1.43e+01 g/l

详细说明

DrugBank - DB02028

Drug information: experimental