2-amino-6-hydroxy-7,7-dimethyl-3,4,7,8-tetrahydropteridin-4-one

• ChemBase编号: 2026
• 分子式: C8H11N5O2
• 平均质量: 209.20524
• 单一同位素质量: 209.09127462
• SMILES: n1c(N)[nH]c(=O)c2N=C(C(C)(C)Nc12)O
• Canonical SMILES: OC1=Nc2c(NC1(C)C)nc([nH]c2=O)N
• InChI: InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)
• InChIKey: JMLQSLXEUWNWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-hydroxy-7,7-dimethyl-3,4,7,8-tetrahydropteridin-4-one
• IUPAC传统名: 2-amino-6-hydroxy-7,7-dimethyl-3,8-dihydropteridin-4-one
• 别名: 7,8-Dihydro-7,7-Dimethyl-6-Hydroxypterin

登记号

• PubChem SID: 160965481; 46508641
• PubChem CID: 3340355

理论计算性质

JChem

• Acid pKa: 5.796632
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.58352315
• LogD (pH = 7.4): -2.0096157
• Log P: -0.39677715
• 摩尔折射率: 62.0976 cm^3
• 极化性: 19.279879 Å^3
• 极化表面积: 112.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.74
• LOG S: -2.12
• 溶解度: 1.57e+00 g/l

详细说明

DrugBank - DB02278

Drug information: experimental