2H-Pyrazolo[3,4-d]Pyrimidine-4,6(5H,7H)-Dione
[CAS# 187486-05-1]

Identification

• Name: 2H-Pyrazolo[3,4-d]Pyrimidine-4,6(5H,7H)-Dione
• Synonyms: 1H-Pyrazolo(3,4-d)pyrimidine, 4,6(5H,7H)-dione; 1H-Pyrazolo(3,4-d)pyrimidine,4,6(5H,7H)-dione; 1h-pyrazolo(3,4-d)pyrimidine-4,6(2h,5h)-dione
• Molecular Formula: C₅H₄N₄O₂
• Molecular Weight: 152.11
• CAS Registry Number: 187486-05-1
• SMILES: C1=C2C(=NN1)NC(=O)NC2=O
• InChI: 1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
• InChIKey: HXNFUBHNUDHIGC-UHFFFAOYSA-N

Properties

• Density: 1.6±0.1g/cm³ (Cal.)
• Melting point: 300°C (Expl.)
• Refractive index: 1.636 (Cal.)

Safety Data

• Safety Code: S26;S36/37
• Risk Code: R22;R36/37/38
• Hazard Symbol: X
• Safety Description: HARMFUL / IRRITANT

References

• (1): Craig A. Bayse. Density-functional theory models of xanthine oxidoreductase activity: comparison of substrate tautomerization and protonation, Dalton Trans., 2009, 2306.