8-N-methyl-9H-purine-6,8-diamine

• ChemBase ID: 185584
• Molecular Formular: C6H8N6
• Molecular Mass: 164.16792
• Monoisotopic Mass: 164.08104429
• SMILES: [nH]1c2c(nc1NC)c(ncn2)N
• Canonical SMILES: CNc1nc2c([nH]1)ncnc2N
• InChI: InChI=1S/C6H8N6/c1-8-6-11-3-4(7)9-2-10-5(3)12-6/h2H,1H3,(H4,7,8,9,10,11,12)
• InChIKey: QJRNXKWLLGNRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-N-methyl-9H-purine-6,8-diamine
• IUPAC Traditional name: 8-N-methyl-9H-purine-6,8-diamine

Database IDs

• PubChem SID: 164241494
• PubChem CID: 929087

CALCULATED PROPERTIES

• Acid pKa: 10.659329
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.47063875
• LogD (pH = 7.4): -0.3757935
• Log P: -0.3739846
• Molar Refractivity: 46.2664 cm^3
• Polarizability: 16.339474 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds