({[(2S)-1-(2,6-diamino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate

• ChemBase编号: 1974
• 分子式: C9H13N6O4P--
• 平均质量: 300.211081
• 单一同位素质量: 300.07358956
• SMILES: C[C@@H](Cn1cnc2c1nc(N)nc2N)OCP(=O)([O-])[O-]
• Canonical SMILES: Nc1nc(N)c2c(n1)n(cn2)C[C@@H](OCP(=O)([O-])[O-])C
• InChI: InChI=1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/t5-/m0/s1
• InChIKey: LWEKFDHXJHJYGB-YFKPBYRVSA-L

名称和登记号

名称

• IUPAC标准名: ({[(2S)-1-(2,6-diamino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate
• IUPAC传统名: {[(2S)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxy}methylphosphonate
• 别名: 2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine

登记号

• PubChem SID: 46506418; 160965429
• PubChem CID: 5287571

理论计算性质

JChem

• Acid pKa: 1.3473049
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.5738115
• LogD (pH = 7.4): -3.6632936
• Log P: -3.5826218
• 摩尔折射率: 69.938 cm^3
• 极化性: 26.647535 Å^3
• 极化表面积: 168.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.49
• LOG S: -2.09
• 溶解度: 2.72e+00 g/l

详细说明

DrugBank - DB02222

Drug information: experimental