9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methylpiperidin-1-yl)-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 185572
• 分子式: C16H23N5O5
• 平均质量: 365.38432
• 单一同位素质量: 365.16991886
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CCC(CC1)C)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(nc2c1nc[nH]c2=O)N1CCC(CC1)C
• InChI: InChI=1S/C16H23N5O5/c1-8-2-4-20(5-3-8)16-19-10-13(17-7-18-14(10)25)21(16)15-12(24)11(23)9(6-22)26-15/h7-9,11-12,15,22-24H,2-6H2,1H3,(H,17,18,25)
• InChIKey: UONWPCCRGXTMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methylpiperidin-1-yl)-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methylpiperidin-1-yl)-1H-purin-6-one

登记号

• PubChem SID: 164241482
• PubChem CID: 3125981

理论计算性质

• Acid pKa: 8.938816
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.5490056
• LogD (pH = 7.4): -0.55981046
• Log P: -0.54885894
• 摩尔折射率: 91.9243 cm^3
• 极化性: 34.50424 Å^3
• 极化表面积: 132.44 Å^2
• 可自由旋转的化学键: 3
• 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