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

• ChemBase ID: 87519
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: n1c(c2c(nc1O)[nH]cc2)O
• Canonical SMILES: Oc1nc(O)c2c(n1)[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: 7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
• IUPAC Traditional name: 7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
• Synonyms: 2,4-Dihydroxy-7H-pyrrolo[2,3-d]pyrimidine; 2,6-Dihydroxy-7-deazapurine; 7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol

Database IDs

• CAS Number: 39929-79-8
• MDL Number: MFCD03092515
• PubChem SID: 162074559
• PubChem CID: 11819216

CALCULATED PROPERTIES

• Acid pKa: 12.193881
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.182071
• LogD (pH = 7.4): 1.1820656
• Log P: 1.1820724
• Molar Refractivity: 37.9827 cm^3
• Polarizability: 14.355675 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >350°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%