2-{6-amino-8-[(E)-2-[(4-methoxyphenyl)methylidene]hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 188819
• 分子式: C18H21N7O5
• 平均质量: 415.40324
• 单一同位素质量: 415.16041681
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(cc1)OC)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(cc2)OC)nc2c1ncnc2N
• InChI: InChI=1S/C18H21N7O5/c1-29-10-4-2-9(3-5-10)6-22-24-18-23-12-15(19)20-8-21-16(12)25(18)17-14(28)13(27)11(7-26)30-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H,23,24)(H2,19,20,21)/b22-6+
• InChIKey: FKUNDSQGUUSYPH-GEVRCRHISA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-amino-8-[(E)-2-[(4-methoxyphenyl)methylidene]hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: 2-{6-amino-8-[(E)-2-[(4-methoxyphenyl)methylidene]hydrazin-1-yl]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164244729
• PubChem CID: 9635162

理论计算性质

• Acid pKa: 12.450215
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.0100988075
• LogD (pH = 7.4): 0.22718458
• Log P: 0.2629818
• 摩尔折射率: 107.4538 cm^3
• 极化性: 40.297802 Å^3
• 极化表面积: 173.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds