(2R,4R,5R)-2-(2-chloro-6-{[(3,3,4,4-2H4)cyclopentyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 164717
• 分子式: C15H20ClN5O4
• 平均质量: 369.8034
• 单一同位素质量: 369.12038183
• SMILES: n1c(nc2c(c1NC1CCCC1)ncn2[C@H]1C([C@H]([C@H](O1)CO)O)O)Cl
• Canonical SMILES: OC[C@H]1O[C@H](C([C@H]1O)O)n1cnc2c1nc(Cl)nc2NC1CCCC1
• InChI: InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10+,11?,14-/m1/s1
• InChIKey: XSMYYYQVWPZWIZ-XNZUMOJTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R,5R)-2-(2-chloro-6-{[(3,3,4,4-^2H₄)cyclopentyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,4R,5R)-2-{2-chloro-6-[(3,3,4,4-^2H₄)cyclopentylamino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: 2-Chloro-N-cyclopentyladenosine-d4; CCPA-d4; 2-Chloro-N6-cyclopentyl-d4 Adenosine

登记号

• PubChem SID: 162258852
• PubChem CID: 71314849

理论计算性质

• Acid pKa: 12.45397
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.47398698
• LogD (pH = 7.4): 0.47398853
• Log P: 0.4739924
• 摩尔折射率: 90.6008 cm^3
• 极化性: 35.012794 Å^3
• 极化表面积: 125.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C427652

Labelled 2-Chloro-N6-cyclopentyl Adenosine (C4276500. Adenosine receptors are for treating central nervous system (CNS) disorders. Adenosine A1 receptor agonists include e.g. CCPA, 8-cyclopentyl-1,3-dipropylxanthine, R-phenylisopropyl adenosine. A2A recep

参考文献

• Arch, J., et al.: Biochem. J., 174, 965 (1978)
• Agnati, L., et al.: Pharmacol. Rev., 55, 509 (1978)
• Badman, M., et al.: Science, 307, 1909 (1978)