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2465-59-0 molecular structure
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1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione

ChemBase ID: 104467
Molecular Formular: C5H4N4O2
Molecular Mass: 152.11086
Monoisotopic Mass: 152.03342539
SMILES and InChIs

SMILES:
O=c1[nH]c(=O)c2c([nH]nc2)[nH]1
Canonical SMILES:
O=c1[nH]c(=O)c2c([nH]1)[nH]nc2
InChI:
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

Cite this record

CBID:104467 http://www.chembase.cn/molecule-104467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
IUPAC Traditional name
alloxanthine
oxipurinol
Synonyms
Oxypurinol
OXYPURINOL
CAS Number
2465-59-0
EC Number
219-570-9
MDL Number
MFCD00056934
PubChem SID
162091665
24898041
PubChem CID
4644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.628651  H Acceptors
H Donor LogD (pH = 5.5) -0.20960908 
LogD (pH = 7.4) -0.21208173  Log P -0.20957743 
Molar Refractivity 36.7168 cm3 Polarizability 12.511864 Å3
Polar Surface Area 86.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>98% expand Show data source
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - O4502 external link
Biochem/physiol Actions
An allopurinol metabolite.
Sigma Aldrich - O6881 external link
Biochem/physiol Actions
An allopurinol metabolite.
Application
Oxypurinol, an allopurinol metabolite, is used as an inhibitor to study the specificity and kinetics of of xanthine oxidase(s). Oxypurinol is also used as an anti-inflammatory agent via inhibition of xanthine oxidase.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. O6881.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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