1,3,8-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 185838
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)C
• Canonical SMILES: Cc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C8H10N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)
• InChIKey: WZBKGWBHAPBSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3,8-trimethyl-7H-purine-2,6-dione

Database IDs

• PubChem SID: 164241748
• PubChem CID: 95030

CALCULATED PROPERTIES

• Acid pKa: 8.34121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64680654
• LogD (pH = 7.4): -0.6872847
• Log P: -0.6462569
• Molar Refractivity: 49.3752 cm^3
• Polarizability: 17.87168 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds