(2R,3S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 159563
• 分子式: C10H13N5O4
• 平均质量: 267.24132
• 单一同位素质量: 267.09675392
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(ncn2)N)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
• InChIKey: OIRDTQYFTABQOQ-HMEJCUHCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: 9-β-D-Ribofuranosyl-9H-purin-6-amine; 9-β-D-Ribofuranosyladenine; Adenine Riboside; Adenocard; Adenocor; Adenogesic; Adenoscan; Adrekar; Boniton; D-Adenosine; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-β-D-ribofuranose; Myocol; NSC 7652; Adenosine

登记号

• CAS号: 58-61-7
• PubChem SID: 162253698
• PubChem CID: 53384930

理论计算性质

• Acid pKa: 12.454003
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.2061174
• LogD (pH = 7.4): -2.09263
• Log P: -2.0909638
• 摩尔折射率: 63.1956 cm^3
• 极化性: 24.545797 Å^3
• 极化表面积: 139.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid
• 熔点: 230-234°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A280400

Nucleotide.

参考文献

• Long, X., et al.: J. Pharmacol. Exper. Ther., 335, 781 (2010)
• Ham, M., et al.: J. Pharmacol. Exper. Ther., 335, 607 (2010)