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

• ChemBase编号: 228216
• 分子式: C17H18N8O6
• 平均质量: 430.37482
• 单一同位素质量: 430.13493034
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc([N+](=O)[O-])cc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(cc2)[N+](=O)[O-])nc2c1ncnc2N
• InChI: InChI=1S/C17H18N8O6/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-26)31-16)17(22-11)23-21-5-8-1-3-9(4-2-8)25(29)30/h1-5,7,10,12-13,16,26-28H,6H2,(H,22,23)(H2,18,19,20)/b21-5+
• InChIKey: VGDHNEMIDQJOIQ-IGCPIRJNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284126
• PubChem CID: 71755331

理论计算性质

• Acid pKa: 12.447661
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 0.24203679
• LogD (pH = 7.4): 0.35060588
• Log P: 0.36063725
• 摩尔折射率: 108.3153 cm^3
• 极化性: 39.75264 Å^3
• 极化表面积: 209.75 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