2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 50373
• Molecular Formular: C11H10N4O
• Molecular Mass: 214.2233
• Monoisotopic Mass: 214.08546096
• SMILES: n1c(nc2c(c1O)CNC2)c1ccncc1
• Canonical SMILES: Oc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C11H10N4O/c16-11-8-5-13-6-9(8)14-10(15-11)7-1-3-12-4-2-7/h1-4,13H,5-6H2,(H,14,15,16)
• InChIKey: ZWOBFJBNDQOYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• Synonyms: 2-(4-Pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]-pyrimidin-4-ol

Database IDs

• MDL Number: MFCD13562962
• PubChem SID: 162055136
• PubChem CID: 56832286

CALCULATED PROPERTIES

• Acid pKa: 11.705635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8223916
• LogD (pH = 7.4): -0.08678034
• Log P: 0.95194304
• Molar Refractivity: 69.5513 cm^3
• Polarizability: 22.997957 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false