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

• ChemBase ID: 172423
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1cnc2c([nH]1)nc(=O)[nH]c2=O
• Canonical SMILES: O=c1nc2[nH]ccnc2c(=O)[nH]1
• InChI: InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
• InChIKey: UYEUUXMDVNYCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,8-tetrahydropteridine-2,4-dione
• IUPAC Traditional name: 2,4(3H,8H)-pteridinedione
• Synonyms: 2,4(1H,3H)-Pteridinedione; 2,4(3H,8H)-Pteridinedione; 2,4-Dihydroxypteridine; 2,4-Pteridinediol; Lumazin; NSC 225113; NSC 41801; Pteridine-2,4-dione; Lumazine

Database IDs

• CAS Number: 487-21-8
• PubChem SID: 164228333
• PubChem CID: 10250

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.8427451
• LogD (pH = 7.4): -1.385525
• Log P: -0.8282127
• Molar Refractivity: 37.8878 cm^3
• Polarizability: 14.1204 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.9620647
• H Acceptors: 5

DETAILS

Toronto Research Chemicals - L473800

Lumazine is a new MALDI matrix for complex (phospho)lipid mixtures analysis.

REFERENCES

• Kaufmann, R., et al.: Anal. Biochem., 238, 117 (1996)
• Fuchs, B., et al.: Anal. Bioanal. Chem.,389, 827 (1996)
• Cioffi, N., et al.: Anal. Bioanal. Chem., 394, 1375 (1996)