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

• ChemBase编号: 189271
• 分子式: C20H23N7O5
• 平均质量: 441.44052
• 单一同位素质量: 441.17606687
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(cc1)OCC=C)C1C(C(C(O1)CO)O)O
• Canonical SMILES: C=CCOc1ccc(cc1)/C=N/Nc1nc2c(n1C1OC(C(C1O)O)CO)ncnc2N
• InChI: InChI=1S/C20H23N7O5/c1-2-7-31-12-5-3-11(4-6-12)8-24-26-20-25-14-17(21)22-10-23-18(14)27(20)19-16(30)15(29)13(9-28)32-19/h2-6,8,10,13,15-16,19,28-30H,1,7,9H2,(H,25,26)(H2,21,22,23)/b24-8+
• InChIKey: IBZXNBLIWOXDRM-KTZMUZOWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245181
• PubChem CID: 9667299

理论计算性质

• 质子供体: 5
• LogD (pH = 5.5): 0.6902454
• LogD (pH = 7.4): 0.952036
• Log P: 0.99423164
• 摩尔折射率: 116.6165 cm^3
• 极化性: 43.7051 Å^3
• 极化表面积: 173.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 12.450295
• 质子受体: 11

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds