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1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione
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ChemBase ID:
110335
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Molecular Formular:
C5H4N4O2
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Molecular Mass:
152.11086
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Monoisotopic Mass:
152.03342539
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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
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Cite this record
CBID:110335 http://www.chembase.cn/molecule-110335.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione
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IUPAC Systematic name
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1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione
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IUPAC Traditional name
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Synonyms
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4,6-DIHYDROXYPYRAZOLO-(3,4-D) PYRIMIDINE
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1H,2H,5H-pyrazolo[3,4-d]pyrimidine-4,6-dione
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Alloxanthine
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Oxypurinol
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CAS Number
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EC Number
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Beilstein Number
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PubChem SID
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PubChem CID
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CHEBI ID
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CHEMBL
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Chemspider ID
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KEGG ID
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MeSH Name
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Unique Ingredient Identifier
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.185455
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.6787108
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LogD (pH = 7.4)
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-2.0801597
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Log P
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-1.6700114
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Molar Refractivity
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55.3527 cm3
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Polarizability
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12.721154 Å3
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Polar Surface Area
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82.59 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
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white crystals
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Show
data source
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DETAILS
DETAILS
MP Biomedicals
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent