8-[(3-hydroxypropyl)amino]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 194805
• 分子式: C9H13N5O3
• 平均质量: 239.23122
• 单一同位素质量: 239.1018393
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)NCCCO
• Canonical SMILES: OCCCNc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C9H13N5O3/c1-14-6-5(7(16)13-9(14)17)11-8(12-6)10-3-2-4-15/h15H,2-4H2,1H3,(H2,10,11,12)(H,13,16,17)
• InChIKey: XPCFKIOWUGKYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxypropyl)amino]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[(3-hydroxypropyl)amino]-3-methyl-1,7-dihydropurine-2,6-dione

登记号

• PubChem SID: 164250715
• PubChem CID: 1613923

理论计算性质

• Acid pKa: 8.19029
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4668916
• LogD (pH = 7.4): -1.5228508
• Log P: -1.4661119
• 摩尔折射率: 60.8626 cm^3
• 极化性: 21.622044 Å^3
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds