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

• ChemBase ID: 221076
• Molecular Formular: C14H17N5O4
• Molecular Mass: 319.31588
• Monoisotopic Mass: 319.12805405
• SMILES: c12c(n3c(n1)N(CC3)CC(=O)C)c(=O)n(c(=O)n2C)CC(=O)C
• Canonical SMILES: CC(=O)CN1CCn2c1nc1c2c(=O)n(c(=O)n1C)CC(=O)C
• InChI: InChI=1S/C14H17N5O4/c1-8(20)6-17-4-5-18-10-11(15-13(17)18)16(3)14(23)19(12(10)22)7-9(2)21/h4-7H2,1-3H3
• InChIKey: QIVRIXCMNMSBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276986
• PubChem CID: 42507197

CALCULATED PROPERTIES

• Acid pKa: 18.5686
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.309659
• LogD (pH = 7.4): -0.309659
• Log P: -0.309659
• Molar Refractivity: 81.0355 cm^3
• Polarizability: 29.54286 Å^3
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds