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

• ChemBase ID: 50368
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: n1c(nc2c(c1O)CNC2)C(C)(C)C
• Canonical SMILES: Oc1nc(nc2c1CNC2)C(C)(C)C
• InChI: InChI=1S/C10H15N3O/c1-10(2,3)9-12-7-5-11-4-6(7)8(14)13-9/h11H,4-5H2,1-3H3,(H,12,13,14)
• InChIKey: MZICOGMWWUOQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• Synonyms: 2-(tert-Butyl)-6,7-dihydro-5H-pyrrolo-[3,4-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD13562957
• PubChem SID: 162055131
• PubChem CID: 55279524

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.812773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4553181
• LogD (pH = 7.4): 1.2993014
• Log P: 2.117916
• Molar Refractivity: 54.6239 cm^3
• Polarizability: 20.909056 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false