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

• ChemBase ID: 309200
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c12c(=O)[nH]c(nc1CNC2)C
• Canonical SMILES: Cc1nc2CNCc2c(=O)[nH]1
• 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-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-3H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 1220030-34-1
• MDL Number: MFCD17078850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6760688
• LogD (pH = 7.4): -1.9684198
• Log P: -1.6111025
• Molar Refractivity: 41.0151 cm^3
• Polarizability: 15.405391 Å^3
• Polar Surface Area: 53.49 Å^2