1-methyl-3,8-bis(2-methylprop-2-en-1-yl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 220601
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c12c(n3c(n1)N(CC(=C)C)CC3)c(=O)n(c(=O)n2C)CC(=C)C
• Canonical SMILES: CC(=C)CN1CCn2c1nc1c2c(=O)n(c(=O)n1C)CC(=C)C
• InChI: InChI=1S/C16H21N5O2/c1-10(2)8-19-6-7-20-12-13(17-15(19)20)18(5)16(23)21(14(12)22)9-11(3)4/h1,3,6-9H2,2,4-5H3
• InChIKey: DBKSLEAWQXFZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3,8-bis(2-methylprop-2-en-1-yl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 1-methyl-3,8-bis(2-methylprop-2-en-1-yl)-6H,7H-imidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164276511
• PubChem CID: 42109051

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0243454
• LogD (pH = 7.4): 2.0243454
• Log P: 2.0243456
• Molar Refractivity: 88.6535 cm^3
• Polarizability: 32.43444 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds