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

• ChemBase ID: 167875
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1H,3H,5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 10.552855
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.39682907
• LogD (pH = 7.4): 0.39653465
• Log P: 0.39683282
• Molar Refractivity: 38.4124 cm^3
• Polarizability: 13.312967 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D454680

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

REFERENCES

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