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

• ChemBase ID: 50370
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: n1c(nc2c(c1O)CNC2)C(C)C
• Canonical SMILES: CC(c1nc(O)c2c(n1)CNC2)C
• InChI: InChI=1S/C9H13N3O/c1-5(2)8-11-7-4-10-3-6(7)9(13)12-8/h5,10H,3-4H2,1-2H3,(H,11,12,13)
• InChIKey: FPNLEESGVBLUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562959
• PubChem SID: 162055133
• PubChem CID: 55279653

CALCULATED PROPERTIES

• Acid pKa: 11.833951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.049462
• LogD (pH = 7.4): 0.70513034
• Log P: 1.528002
• Molar Refractivity: 50.1229 cm^3
• Polarizability: 19.07136 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false