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

• ChemBase编号: 188788
• 分子式: C16H18N8O4
• 平均质量: 386.36532
• 单一同位素质量: 386.1451011
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccncc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccncc2)nc2c1ncnc2N
• InChI: InChI=1S/C16H18N8O4/c17-13-10-14(20-7-19-13)24(15-12(27)11(26)9(6-25)28-15)16(22-10)23-21-5-8-1-3-18-4-2-8/h1-5,7,9,11-12,15,25-27H,6H2,(H,22,23)(H2,17,19,20)/b21-5+
• InChIKey: BGGOEVFRBBEHQW-IGCPIRJNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244698
• PubChem CID: 9626949

理论计算性质

• Acid pKa: 12.451461
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.98290217
• LogD (pH = 7.4): -0.8156039
• Log P: -0.79701936
• 摩尔折射率: 98.8337 cm^3
• 极化性: 36.899612 Å^3
• 极化表面积: 176.82 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