9-cyclopentyl-9H-purin-6-amine; methanesulfonic acid

• ChemBase编号: 155117
• 分子式: C11H17N5O3S
• 平均质量: 299.34938
• 单一同位素质量: 299.10521043
• SMILES: CS(=O)(=O)O.c1nc(c2c(n1)n(cn2)C1CCCC1)N
• Canonical SMILES: CS(=O)(=O)O.Nc1ncnc2c1ncn2C1CCCC1
• InChI: InChI=1S/C10H13N5.CH4O3S/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7;1-5(2,3)4/h5-7H,1-4H2,(H2,11,12,13);1H3,(H,2,3,4)
• InChIKey: AJMDRSJHCYQPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-cyclopentyl-9H-purin-6-amine; methanesulfonic acid
• IUPAC传统名: 9-cyclopentylpurin-6-amine; methanesulfonic acid
• 别名: 9-CP-Ade mesylate; 9-Cyclopentyladenine mesylate; 9-Cyclopentyladenine monomethanesulfonate

登记号

• CAS号: 189639-09-6
• MDL号: MFCD11045955
• PubChem SID: 24278313; 162249255
• PubChem CID: 6604076

理论计算性质

• Acid pKa: 18.586134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89735776
• LogD (pH = 7.4): 1.0451057
• Log P: 1.0473652
• 摩尔折射率: 57.9092 cm^3
• 极化性: 21.73889 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 线性分子式: C10H13N5 · CH3SO3H

详细说明

Sigma Aldrich - C4479

Biochem/physiol Actions
A stable, cell-permeable, non-competitive adenylyl cyclase inhibitor that targets the P-site domain. IC50 = 100 μM in detergent-dispersed rat brain preparation.