[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid

• ChemBase编号: 3871
• 分子式: C10H14F2N5O4P
• 平均质量: 337.2198274
• 单一同位素质量: 337.07514702
• SMILES: Nc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1
• Canonical SMILES: Nc1[nH]c(=O)c2c(n1)n(CCCCC(P(=O)(O)O)(F)F)cn2
• InChI: InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)
• InChIKey: JANQQPWTLXUSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid
• IUPAC传统名: 5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentylphosphonic acid
• 别名: 9-(5,5-Difluoro-5-Phosphonopentyl)Guanine

登记号

• PubChem SID: 46506214; 160967308
• PubChem CID: 448999

理论计算性质

JChem

• Acid pKa: 0.5338066
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.1800919
• LogD (pH = 7.4): -3.6013987
• Log P: -0.6355602
• 摩尔折射率: 72.9276 cm^3
• 极化性: 26.338188 Å^3
• 极化表面积: 142.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.52
• LOG S: -2.45
• 溶解度: 1.20e+00 g/l

详细说明

DrugBank - DB04260

Drug information: experimental