1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 310035
• Molecular Formular: C5H6N6
• Molecular Mass: 150.14134
• Monoisotopic Mass: 150.06539422
• SMILES: n1c2c(c(nc1N)N)cn[nH]2
• Canonical SMILES: Nc1nc(N)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H6N6/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H5,6,7,8,9,10,11)
• InChIKey: NXSAXOJMBFFHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: 1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: 1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

Database IDs

• CAS Number: 5413-80-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.65104306
• LogD (pH = 7.4): -0.6570198
• Log P: -0.644349
• Molar Refractivity: 42.3503 cm^3
• Polarizability: 14.503707 Å^3
• Polar Surface Area: 106.5 Å^2