6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-9H-purine

• ChemBase ID: 217624
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: N1(c2c3c([nH]cn3)ncn2)C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: CC1(C)CC2CC(C1)(C)CN2c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H21N5/c1-14(2)4-10-5-15(3,6-14)7-20(10)13-11-12(17-8-16-11)18-9-19-13/h8-10H,4-7H2,1-3H3,(H,16,17,18,19)
• InChIKey: JWPIQIKLBJGZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-9H-purine
• IUPAC Traditional name: 6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-9H-purine

Database IDs

• PubChem SID: 164273534
• PubChem CID: 16407622

CALCULATED PROPERTIES

• Acid pKa: 9.83688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.510554
• LogD (pH = 7.4): 2.6124957
• Log P: 2.617166
• Molar Refractivity: 78.9025 cm^3
• Polarizability: 30.295288 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds