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

• ChemBase编号: 170030
• 分子式: C10H15N7O4
• 平均质量: 297.2706
• 单一同位素质量: 297.118552
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(nc(n2)NN)N)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1cnc2c1nc(NN)nc2N
• InChI: InChI=1S/C10H15N7O4/c11-7-4-8(15-10(14-7)16-12)17(2-13-4)9-6(20)5(19)3(1-18)21-9/h2-3,5-6,9,18-20H,1,12H2,(H3,11,14,15,16)/t3-,5?,6+,9-/m1/s1
• InChIKey: BAYFDGKAUSOEIS-DTUHVUQASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,5R)-2-(6-amino-2-hydrazinyl-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: 2-Hydrazino Adenosine

登记号

• CAS号: 15763-11-8
• PubChem SID: 164225940
• PubChem CID: 45039391

理论计算性质

• Acid pKa: 12.453751
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -2.0237012
• LogD (pH = 7.4): -2.0216846
• Log P: -2.0205352
• 摩尔折射率: 72.8483 cm^3
• 极化性: 27.143501 Å^3
• 极化表面积: 177.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Warm Methanol; Warm Water
• 外观: Reddish Brown Solid
• 熔点: >188°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Moisture Sensitive

详细说明

Toronto Research Chemicals - H710000

A useful synthetic intermediate for making potent and selective coronary vasodilators.

参考文献

• Niiya, K., et al.: J. Med. Chem., 35, 4557 (1992)