2-[6-(cyclohexylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 180900
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: n1(C2C(C(C(O2)CO)O)O)c2c(nc1)c(ncn2)NC1CCCCC1
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2NC1CCCCC1
• InChI: InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)
• InChIKey: SZBULDQSDUXAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(cyclohexylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: 2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164236810
• PubChem CID: 2692

理论计算性质

• Acid pKa: 12.45399
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.07666293
• LogD (pH = 7.4): 0.00879816
• Log P: 0.010010742
• 摩尔折射率: 89.7032 cm^3
• 极化性: 34.77832 Å^3
• 极化表面积: 125.55 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