6-amino-9H-purin-8-ol

• ChemBase编号: 170090
• 分子式: C5H5N5O
• 平均质量: 151.1261
• 单一同位素质量: 151.04940981
• SMILES: n1cnc2c(c1N)nc([nH]2)O
• Canonical SMILES: Oc1nc2c([nH]1)ncnc2N
• InChI: InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)
• InChIKey: RGKBRPAAQSHTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-9H-purin-8-ol
• IUPAC传统名: 8-hydroxyadenine
• 别名: 6-Amino-7,9-dihydro-8H-purin-8-one; 6-Amino-1,7-dihydro-8H-purin-8-one; 6-Amino-purin-8-ol; 6-Amino-8-hydroxypurine; 7,8-Dihydro-8-oxoadenine; 8-Oxo-7,8-dihydroadenine; 8-Oxoadenine; NSC 24123; Oksaden; Oxaden; Oxyadenine; 8-Hydroxy Adenine

登记号

• CAS号: 21149-26-8
• PubChem SID: 164226000
• PubChem CID: 5355054

理论计算性质

• Acid pKa: 9.438463
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22707953
• LogD (pH = 7.4): -0.15510802
• Log P: -0.15032804
• 摩尔折射率: 38.0535 cm^3
• 极化性: 14.018883 Å^3
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H750060

Adenine metabolite, which can be used as a plant growth regulator.

参考文献

• Borrmann, T., et al.: J. Med. Chem., 52, 5974 (2009)
• Gokce, G., et al.: Biochem., 48, 4980 (2009)
• Castillo-Garit, J., et al.: Eur. J. Pharm. Sci., 39, 30 (2009)