5-amino-1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115134
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: c12c(c(=O)n(cn2)N)cnn1C(C)(C)C
• Canonical SMILES: Nn1cnc2c(c1=O)cnn2C(C)(C)C
• InChI: InChI=1S/C9H13N5O/c1-9(2,3)14-7-6(4-12-14)8(15)13(10)5-11-7/h4-5H,10H2,1-3H3
• InChIKey: PZAJUOTWFKOSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-amino-1-tert-butyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986385
• PubChem SID: 162101246
• PubChem CID: 33676560

CALCULATED PROPERTIES

• Polarizability: 20.56366 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0010316946
• LogD (pH = 7.4): -6.2833086E-4
• Log P: -6.2318565E-4
• Molar Refractivity: 69.3458 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: -0.45147

Product Information

• Purity: 95+%