1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one sodium

• ChemBase ID: 72770
• Molecular Formular: C5H4N4NaO
• Molecular Mass: 159.10123
• Monoisotopic Mass: 159.02828005
• SMILES: c1nc2c(c(=O)[nH]1)cn[nH]2.[Na]
• Canonical SMILES: O=c1[nH]cnc2c1cn[nH]2.[Na]
• InChI: InChI=1S/C5H4N4O.Na/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10)
• InChIKey: AZJYSALMGIGGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one sodium
• IUPAC Traditional name: zyloprim sodium
• Synonyms: Lopurin; Zyloprim; Aloprim; Allopurinol sodium

Database IDs

• CAS Number: 17795-21-0
• PubChem SID: 162037691
• PubChem CID: 56971650

CALCULATED PROPERTIES

• Acid pKa: 8.871503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.88196087
• LogD (pH = 7.4): -0.89559996
• Log P: -0.8817832
• Molar Refractivity: 35.8401 cm^3
• Polarizability: 11.920649 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Sodium Salt

DETAILS

Selleck Chemicals - S1631

Research Area: Neurological Disease
Biological Activity:
Allopurinol Sodium(Aloprim) is a xanthine oxidase inhibitor with an IC50 of 7.82±0.12 µM. It is a structural isomer of hypoxanthine. It inhibits conversion of xanthine to uric acid and increases reutilization of hypoxanthine and xanthine for nucleic acid synthesis, thereby decreasing uric acid levels in both serum and urine. [1]

REFERENCES

• http://en.wikipedia.org/wiki/Allopurinol