{[(1S,2S,3R,4R,5R,6R)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid

• ChemBase编号: 1633
• 分子式: C6H16O18P4
• 平均质量: 500.075484
• 单一同位素质量: 499.92871019
• SMILES: O[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
• Canonical SMILES: O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O
• InChI: InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5-,6+/m1/s1
• InChIKey: CIPFCGZLFXVXBG-ZIQZFLOESA-N

名称和登记号

名称

• IUPAC标准名: {[(1S,2S,3R,4R,5R,6R)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• IUPAC传统名: [(1S,2S,3R,4R,5R,6R)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
• 别名: Inositol 1,3,4,5-Tetrakisphosphate

登记号

• PubChem SID: 46508691; 160965090
• PubChem CID: 13830686

理论计算性质

JChem

• Acid pKa: 0.32703635
• 质子受体: 14
• 质子供体: 10
• LogD (pH = 5.5): -14.237286
• LogD (pH = 7.4): -19.160568
• Log P: -4.2762737
• 摩尔折射率: 79.2666 cm^3
• 极化性: 33.802597 Å^3
• 极化表面积: 307.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.45
• LOG S: -1.64
• 溶解度: 1.15e+01 g/l

详细说明

DrugBank - DB01863

Drug information: experimental