2-propyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 50371
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: n1c(c2c(nc1CCC)CNC2)O
• Canonical SMILES: CCCc1nc(O)c2c(n1)CNC2
• InChI: InChI=1S/C9H13N3O/c1-2-3-8-11-7-5-10-4-6(7)9(13)12-8/h10H,2-5H2,1H3,(H,11,12,13)
• InChIKey: GPSWNCGXYWKUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 2-propyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• Synonyms: 2-Propyl-6,7-dihydro-5H-pyrrolo-[3,4-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD13562960
• PubChem SID: 162055134
• PubChem CID: 55279654

CALCULATED PROPERTIES

• Acid pKa: 11.850187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1691943
• LogD (pH = 7.4): 0.5853651
• Log P: 1.4115797
• Molar Refractivity: 50.1494 cm^3
• Polarizability: 19.071684 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false