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

• ChemBase编号: 189253
• 分子式: C15H17N7O5
• 平均质量: 375.33938
• 单一同位素质量: 375.12911668
• SMILES: n1(c(nc2c1ncnc2N)NN=Cc1occc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(NN=Cc2ccco2)nc2c1ncnc2N
• InChI: InChI=1S/C15H17N7O5/c16-12-9-13(18-6-17-12)22(14-11(25)10(24)8(5-23)27-14)15(20-9)21-19-4-7-2-1-3-26-7/h1-4,6,8,10-11,14,23-25H,5H2,(H,20,21)(H2,16,17,18)
• InChIKey: ZXYMWJFGLVDXDC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245163
• PubChem CID: 3369544

理论计算性质

• Acid pKa: 12.159908
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -0.5806862
• LogD (pH = 7.4): -0.5204196
• Log P: -0.5191003
• 摩尔折射率: 93.3815 cm^3
• 极化性: 34.738903 Å^3
• 极化表面积: 177.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds