1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[5,4-d]pyrimidine-2,4,6,8-tetrone

• ChemBase ID: 289452
• Molecular Formular: C6H4N4O4
• Molecular Mass: 196.12036
• Monoisotopic Mass: 196.02325463
• SMILES: O=c1[nH]c(=O)c2c([nH]1)c(=O)[nH]c(=O)[nH]2
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C6H4N4O4/c11-3-1-2(8-6(14)9-3)4(12)10-5(13)7-1/h(H2,7,10,12,13)(H2,8,9,11,14)
• InChIKey: ZEKJTVBUDUYZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[5,4-d]pyrimidine-2,4,6,8-tetrone
• IUPAC Traditional name: 1H,3H,5H,7H-[1,3]diazino[5,4-d]pyrimidine-2,4,6,8-tetrone
• Synonyms: 2,4,6,8-Tetrahydroxypyrimido[5,4-d]pyrimidine

Database IDs

• CAS Number: 6713-54-8
• MDL Number: MFCD00129147
• PubChem SID: 180674983
• PubChem CID: 81210

CALCULATED PROPERTIES

• Acid pKa: 7.3681107
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.420194
• LogD (pH = 7.4): -2.7319605
• Log P: -2.4144146
• Molar Refractivity: 41.9422 cm^3
• Polarizability: 15.316265 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%