1,3-dimethyl-8-(3-methylbutyl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 221006
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c12c(n3c(n1)N(CC3)CCC(C)C)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CC(CCN1CCn2c1nc1c2c(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C14H21N5O2/c1-9(2)5-6-18-7-8-19-10-11(15-13(18)19)16(3)14(21)17(4)12(10)20/h9H,5-8H2,1-4H3
• InChIKey: UBEZQWFVZLMOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-8-(3-methylbutyl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-8-(3-methylbutyl)-6H,7H-imidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164276916
• PubChem CID: 42109045

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6860412
• LogD (pH = 7.4): 1.6860415
• Log P: 1.6860415
• Molar Refractivity: 80.1863 cm^3
• Polarizability: 29.266825 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds