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

• ChemBase编号: 193821
• 分子式: C19H23N7O5
• 平均质量: 429.42982
• 单一同位素质量: 429.17606687
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(cc1)OCC)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: CCOc1ccc(cc1)/C=N/Nc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)ncnc2N
• InChI: InChI=1S/C19H23N7O5/c1-2-30-11-5-3-10(4-6-11)7-23-25-19-24-13-16(20)21-9-22-17(13)26(19)18-15(29)14(28)12(8-27)31-18/h3-7,9,12,14-15,18,27-29H,2,8H2,1H3,(H,24,25)(H2,20,21,22)/b23-7+/t12-,14-,15-,18-/m1/s1
• InChIKey: MFIJTTBRRAVRGS-JIBKXMJGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249731
• PubChem CID: 16398188

理论计算性质

• Acid pKa: 12.4502735
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): 0.32579586
• LogD (pH = 7.4): 0.57971835
• Log P: 0.6197898
• 摩尔折射率: 112.2024 cm^3
• 极化性: 42.124973 Å^3
• 极化表面积: 173.16 Å^2
• 可自由旋转的化学键: 7
• 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