pyrimido[5,4-d][1,3]diazine-2,4,6,8-tetrol

• ChemBase ID: 68158
• Molecular Formular: C6H4N4O4
• Molecular Mass: 196.12036
• Monoisotopic Mass: 196.02325463
• SMILES: c1(nc2c(c(n1)O)nc(nc2O)O)O
• Canonical SMILES: Oc1nc(O)c2c(n1)c(O)nc(n2)O
• 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: pyrimido[5,4-d][1,3]diazine-2,4,6,8-tetrol
• IUPAC Traditional name: pyrimido[5,4-d][1,3]diazine-2,4,6,8-tetrol
• Synonyms: 2,4,6,8-Tetrahydroxypyrimido[5,4-d]pyrimidine

Database IDs

• CAS Number: 6713-54-8
• PubChem SID: 162033890
• PubChem CID: 81210

CALCULATED PROPERTIES

• Acid pKa: 11.298134
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.2196276
• LogD (pH = 7.4): 1.2195743
• Log P: 1.2196283
• Molar Refractivity: 43.5354 cm^3
• Polarizability: 16.909105 Å^3
• Polar Surface Area: 132.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%