7-methyl-2,3,4,8-tetrahydropteridine-2,4-dione

• ChemBase ID: 173876
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: [nH]1c(=O)nc2c(c1=O)ncc([nH]2)C
• Canonical SMILES: Cc1cnc2c([nH]1)nc(=O)[nH]c2=O
• InChI: InChI=1S/C7H6N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h2H,1H3,(H2,9,10,11,12,13)
• InChIKey: WIXGFZWEUAUYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3,4,8-tetrahydropteridine-2,4-dione
• IUPAC Traditional name: 7-methyl-3,8-dihydropteridine-2,4-dione
• Synonyms: 7-Methyl-2,4(1H,3H)pteridinedione; 7-Methylpteridine-2,4-diol; NSC 160394; 7-Methyl Lumazine

Database IDs

• CAS Number: 13401-38-2
• PubChem SID: 164229786
• PubChem CID: 5374589

CALCULATED PROPERTIES

• Acid pKa: 6.965929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.640557
• LogD (pH = 7.4): -1.1814713
• Log P: -0.62613994
• Molar Refractivity: 43.7069 cm^3
• Polarizability: 15.931138 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M315800

7-Methyl Lumazine is a methyl-substituted Lumazine, an oxidative degradation product of Lumazine with antiinflammatory, analgesic and ulcerogenic activities.

REFERENCES

• White, R.H., et al.: J. Bacteriol., 162, 516 (1985)