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

• ChemBase ID: 50366
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: n1c(c2c(nc1CC)CNC2)O
• Canonical SMILES: CCc1nc(O)c2c(n1)CNC2
• InChI: InChI=1S/C8H11N3O/c1-2-7-10-6-4-9-3-5(6)8(12)11-7/h9H,2-4H2,1H3,(H,10,11,12)
• InChIKey: YZUJILQYCPEUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562955
• PubChem SID: 162055129
• PubChem CID: 55279522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5903827
• LogD (pH = 7.4): 0.16416591
• Log P: 0.9913405
• Molar Refractivity: 45.5484 cm^3
• Polarizability: 17.235283 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.855278

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false