1,6,7-trimethyl-8-(propan-2-yl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 226020
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c12n(c3c(n1)n(c(=O)[nH]c3=O)C)c(c(n2C(C)C)C)C
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1n1c(n2)n(c(c1C)C)C(C)C)C
• InChI: InChI=1S/C13H17N5O2/c1-6(2)17-7(3)8(4)18-9-10(14-12(17)18)16(5)13(20)15-11(9)19/h6H,1-5H3,(H,15,19,20)
• InChIKey: SMRZGDRTMFCDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,7-trimethyl-8-(propan-2-yl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 8-isopropyl-1,6,7-trimethyl-3H-imidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164281930
• PubChem CID: 6484961

CALCULATED PROPERTIES

• Acid pKa: 9.109141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19958845
• LogD (pH = 7.4): 0.19135806
• Log P: 0.1997
• Molar Refractivity: 86.6473 cm^3
• Polarizability: 27.0398 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds