(2R,3S,5R)-2-{6-[(furan-2-ylmethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 172136
• 分子式: C15H17N5O5
• 平均质量: 347.32598
• 单一同位素质量: 347.12296867
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(ncn2)NCc1ccco1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1cnc2c1ncnc2NCc1ccco1
• InChI: InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11?,12+,15-/m1/s1
• InChIKey: CAGLGYNQQSIUGX-BWIWHEPQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,5R)-2-{6-[(furan-2-ylmethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3S,5R)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: NSC 120958; Kinetin Riboside; 6-Furfurylaminopurine Riboside, N6-Furfuryladenosine; N-(2-Furanylmethyl)adenosine

登记号

• CAS号: 4338-47-0
• PubChem SID: 164228046
• PubChem CID: 71267820

理论计算性质

• Acid pKa: 12.453007
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.0875263
• LogD (pH = 7.4): -1.005696
• Log P: -1.0045401
• 摩尔折射率: 85.6925 cm^3
• 极化性: 32.82601 Å^3
• 极化表面积: 138.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 152-154°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - K570050

Used as an anticancer and antiviral agent.

参考文献

• Cancer Res., 20, 1362 (1960)
• Virology, 38, 26 (1960)