{[(1S,2S,3R,4R)-2,3-dihydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}cyclopentyl]methoxy}phosphonic acid

• ChemBase编号: 3577
• 分子式: C6H15O13P3
• 平均质量: 388.096783
• 单一同位素质量: 387.97255043
• SMILES: O[C@H]1[C@H](COP(=O)(O)O)C[C@@H](O[P@@](=O)(O)OP(=O)(O)O)[C@@H]1O
• Canonical SMILES: O[C@H]1[C@@H](C[C@H]([C@@H]1O)COP(=O)(O)O)O[P@](=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m0/s1
• InChIKey: OICBXEWBKALHHB-FSIIMWSLSA-N

名称和登记号

名称

• IUPAC标准名: {[(1S,2S,3R,4R)-2,3-dihydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}cyclopentyl]methoxy}phosphonic acid
• IUPAC传统名: [(1S,2S,3R,4R)-2,3-dihydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}cyclopentyl]methoxyphosphonic acid
• 别名: CPRPP; Carboxylic PRPP

登记号

• PubChem SID: 160967015; 46506729
• PubChem CID: 46936838

理论计算性质

JChem

• Acid pKa: 1.4389744
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -9.817005
• LogD (pH = 7.4): -11.153601
• Log P: -3.012762
• 摩尔折射率: 66.3177 cm^3
• 极化性: 27.739332 Å^3
• 极化表面积: 220.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.83
• LOG S: -1.47
• 溶解度: 1.31e+01 g/l

详细说明

DrugBank - DB03942

Drug information: experimental