{[(3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 2190
• 分子式: C9H12N5O6P
• 平均质量: 317.195241
• 单一同位素质量: 317.05251976
• SMILES: Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](OP(=O)(O)O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](CO[C@H]1n1cnc2c1ncnc2N)OP(=O)(O)O
• InChI: InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6-,9-/m1/s1
• InChIKey: IJEJRDCFMFEDGL-NVMQTXNBSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: [(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid
• 别名: 5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate

登记号

• PubChem SID: 160965643; 46507823
• PubChem CID: 46936389

理论计算性质

JChem

• Acid pKa: 0.829147
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -4.16838
• LogD (pH = 7.4): -5.449767
• Log P: -4.1773343
• 摩尔折射率: 68.106 cm^3
• 极化性: 26.574593 Å^3
• 极化表面积: 165.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.94
• LOG S: -1.99
• 溶解度: 3.25e+00 g/l

详细说明

DrugBank - DB02454

Drug information: experimental