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

• ChemBase编号: 188919
• 分子式: C17H19N7O5
• 平均质量: 401.37666
• 单一同位素质量: 401.14476674
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(cc1)O)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(cc2)O)nc2c1ncnc2N
• InChI: InChI=1S/C17H19N7O5/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-25)29-16)17(22-11)23-21-5-8-1-3-9(26)4-2-8/h1-5,7,10,12-13,16,25-28H,6H2,(H,22,23)(H2,18,19,20)/b21-5+
• InChIKey: UUWMKIXWBJBBFG-IGCPIRJNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244829
• PubChem CID: 5919864

理论计算性质

• Acid pKa: 9.115353
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -0.1185093
• LogD (pH = 7.4): 0.105241336
• Log P: 0.117087744
• 摩尔折射率: 102.9715 cm^3
• 极化性: 38.40434 Å^3
• 极化表面积: 184.16 Å^2
• 可自由旋转的化学键: 5
• 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