5,5-dimethyl-2-(9H-purin-6-ylsulfanyl)cyclohexane-1,3-dione

• ChemBase ID: 192572
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: c12c(SC3C(=O)CC(CC3=O)(C)C)ncnc1[nH]cn2
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1Sc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H14N4O2S/c1-13(2)3-7(18)10(8(19)4-13)20-12-9-11(15-5-14-9)16-6-17-12/h5-6,10H,3-4H2,1-2H3,(H,14,15,16,17)
• InChIKey: VUSVSZROCPBCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(9H-purin-6-ylsulfanyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5,5-dimethyl-2-(9H-purin-6-ylsulfanyl)cyclohexane-1,3-dione

Database IDs

• PubChem SID: 164248482
• PubChem CID: 694548

CALCULATED PROPERTIES

• Acid pKa: 7.598184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7757413
• LogD (pH = 7.4): 1.609933
• Log P: 1.8261921
• Molar Refractivity: 75.8466 cm^3
• Polarizability: 29.456427 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds