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2465-59-0 molecular structure
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1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione

ChemBase ID: 110335
Molecular Formular: C5H4N4O2
Molecular Mass: 152.11086
Monoisotopic Mass: 152.03342539
SMILES and InChIs

SMILES:
O=c1[nH]c(=O)c2c[nH][nH]c2n1
Canonical SMILES:
O=c1[nH]c(=O)c2c(n1)[nH][nH]c2
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:110335 http://www.chembase.cn/molecule-110335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione
IUPAC Systematic name
1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione
IUPAC Traditional name
oxypurinol
Synonyms
4,6-DIHYDROXYPYRAZOLO-(3,4-D) PYRIMIDINE
1H,2H,5H-pyrazolo[3,4-d]pyrimidine-4,6-dione
Alloxanthine
Oxypurinol
CAS Number
2465-59-0
EC Number
219-570-9
Beilstein Number
139956
PubChem SID
162095823
PubChem CID
4644
CHEBI ID
28315
CHEMBL
859
Chemspider ID
4483
KEGG ID
C07599
MeSH Name
Oxypurinol
Unique Ingredient Identifier
G97OZE5068
Wikipedia Title
Oxypurinol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05214587 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.185455  H Acceptors
H Donor LogD (pH = 5.5) -1.6787108 
LogD (pH = 7.4) -2.0801597  Log P -1.6700114 
Molar Refractivity 55.3527 cm3 Polarizability 12.721154 Å3
Polar Surface Area 82.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 05214587 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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