1,7-dimethyl-3-(3-methylbutyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 218397
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c12c(n3c(n1)[nH]c(c3)C)c(=O)n(c(=O)n2C)CCC(C)C
• Canonical SMILES: CC(CCn1c(=O)n(C)c2c(c1=O)n1cc([nH]c1n2)C)C
• InChI: InChI=1S/C14H19N5O2/c1-8(2)5-6-18-12(20)10-11(17(4)14(18)21)16-13-15-9(3)7-19(10)13/h7-8H,5-6H2,1-4H3,(H,15,16)
• InChIKey: UJTABBZBAZSMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-3-(3-methylbutyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 1,7-dimethyl-3-(3-methylbutyl)-8H-imidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164274307
• PubChem CID: 16408365

CALCULATED PROPERTIES

• Acid pKa: 15.731431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9674965
• LogD (pH = 7.4): 0.9675
• Log P: 0.9675
• Molar Refractivity: 90.7524 cm^3
• Polarizability: 29.020552 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds