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916979-34-5 molecular structure
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(3,6-2H2)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one

ChemBase ID: 159661
Molecular Formular: C5H4N4O
Molecular Mass: 136.11146
Monoisotopic Mass: 136.03851077
SMILES and InChIs

SMILES:
n1c[nH]c2c(c1=O)cn[nH]2
Canonical SMILES:
O=c1nc[nH]c2c1cn[nH]2
InChI:
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
InChIKey:
OFCNXPDARWKPPY-UHFFFAOYSA-N

Cite this record

CBID:159661 http://www.chembase.cn/molecule-159661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,6-2H2)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
IUPAC Traditional name
(3,6-2H2)-1H,7H-pyrazolo[3,4-d]pyrimidin-4-one
Synonyms
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one-d2
4-Hydroxypyrazolo[3,4-d]pyrimidine-d2
4-Oxopyrazolo[3,4-d]pyrimidine-d2
Adenock-d2
Allopur-d2
Caplenal-d2
Cellidrin-d2
NSC 101655-d2
NSC 1390-d2
Allopurinol-d2
CAS Number
916979-34-5
PubChem SID
162253796
PubChem CID
46780113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A547302 external link Add to cart
PubChem 46780113 external link
Data Source Data ID Price
TRC
A547302 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.417864  H Acceptors
H Donor LogD (pH = 5.5) -0.36912712 
LogD (pH = 7.4) -0.6360974  Log P -0.3641724 
Molar Refractivity 35.4067 cm3 Polarizability 12.114724 Å3
Polar Surface Area 70.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>250°C (dec.) expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A547302 external link
Labelled xanthine oxidase inhibitor; decreases uric acid production. Used in treatment of hyperuricemia and chronic gout. Antiurolithic.

REFERENCES

REFERENCES

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  • • Benezra, S.A., et al.: Anal. Profiles Drug Subs., 7, 1, (1978)
  • • Dalbeth, N., et al.: Rheumatology, 44, 1090 (1978)
  • • Dinarello, C., et al.: J. Exp. Med., 201, 1355 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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