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

• ChemBase ID: 50365
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: n1c(c2c(nc1C)CNC2)O
• Canonical SMILES: Cc1nc(O)c2c(n1)CNC2
• InChI: InChI=1S/C7H9N3O/c1-4-9-6-3-8-2-5(6)7(11)10-4/h8H,2-3H2,1H3,(H,9,10,11)
• InChIKey: RFQURUYEKTZMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562954
• PubChem SID: 162055128
• PubChem CID: 51000345

CALCULATED PROPERTIES

• Acid pKa: 11.876754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.243641
• LogD (pH = 7.4): -0.48915297
• Log P: 0.3423706
• Molar Refractivity: 40.9215 cm^3
• Polarizability: 15.401317 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false