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

• ChemBase编号: 189233
• 分子式: C18H21N7O6
• 平均质量: 431.40264
• 单一同位素质量: 431.15533143
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1cc(c(cc1)O)OC)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(c(c2)OC)O)nc2c1ncnc2N
• InChI: InChI=1S/C18H21N7O6/c1-30-10-4-8(2-3-9(10)27)5-22-24-18-23-12-15(19)20-7-21-16(12)25(18)17-14(29)13(28)11(6-26)31-17/h2-5,7,11,13-14,17,26-29H,6H2,1H3,(H,23,24)(H2,19,20,21)/b22-5+
• InChIKey: BQDDVTMGVMIQMR-RREIPUBJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245143
• PubChem CID: 6518584

理论计算性质

• Acid pKa: 9.590535
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -0.23071076
• LogD (pH = 7.4): -0.04611147
• Log P: -0.040583517
• 摩尔折射率: 109.4347 cm^3
• 极化性: 40.95963 Å^3
• 极化表面积: 193.39 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