1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

• ChemBase编号: 167875
• 分子式: C6H5N3O2
• 平均质量: 151.1228
• 单一同位素质量: 151.03817642
• SMILES: [nH]1c(=O)[nH]c2c(c1=O)[nH]cc2
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)cc[nH]2
• InChI: InChI=1S/C6H5N3O2/c10-5-4-3(1-2-7-4)8-6(11)9-5/h1-2,7H,(H2,8,9,10,11)
• InChIKey: BSRITDQWGPSXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• IUPAC传统名: 1H,3H,5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• 别名: 1,5-Dihydropyrrolo[3,2-a]pyrimidine-2,4-dione; 1H-Pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione; 5H-Pyrrolo[3,2-d]pyrimidine-2,4-diol; 1H-Pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione

登记号

• CAS号: 65996-50-1
• PubChem SID: 162262008
• PubChem CID: 592097

理论计算性质

• Acid pKa: 10.552855
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.39682907
• LogD (pH = 7.4): 0.39653465
• Log P: 0.39683282
• 摩尔折射率: 38.4124 cm^3
• 极化性: 13.312967 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - D454680

Used for the preparation of pyrazolopyrimidine derivatives or analogs thereof as CCR4 function modulators.

参考文献

• Abramson, J., et al.: Science, 301, 610 (2003)
• Cecchetto, G., et al.: J. Biol. Chem., 279, 3132 (2003)