1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 167874
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: c1(=O)[nH]c(=O)c2c([nH]1)[nH]cc2
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)[nH]cc2
• InChI: InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
• InChIKey: HASUWNAFLUMMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1H,3H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• Synonyms: 2,4-Dihydroxy-1H-pyrrolo[2,3-d]pyrimidine; 2,4-Dihydroxy-7-deazapurine; 7-Deazaxanthine; 2,4-Dihydroxypyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 39929-79-8
• PubChem SID: 162262007
• PubChem CID: 11819216

CALCULATED PROPERTIES

• Acid pKa: 10.687763
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.5661199
• LogD (pH = 7.4): 0.5659015
• Log P: 0.5661227
• Molar Refractivity: 37.7882 cm^3
• Polarizability: 13.313974 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Pink to Brown Solid
• Melting Point: >250°C

Safety Information

• Storage Condition: -20°C Freezer