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(3,6-2H2)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
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ChemBase ID:
159661
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Molecular Formular:
C5H4N4O
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Molecular Mass:
136.11146
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Monoisotopic Mass:
136.03851077
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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
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Cite this record
CBID:159661 http://www.chembase.cn/molecule-159661.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3,6-2H2)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
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IUPAC Traditional name
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(3,6-2H2)-1H,7H-pyrazolo[3,4-d]pyrimidin-4-one
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Synonyms
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1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one-d2
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4-Hydroxypyrazolo[3,4-d]pyrimidine-d2
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4-Oxopyrazolo[3,4-d]pyrimidine-d2
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Adenock-d2
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Allopur-d2
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Caplenal-d2
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Cellidrin-d2
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NSC 101655-d2
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NSC 1390-d2
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Allopurinol-d2
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.417864
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.36912712
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LogD (pH = 7.4)
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-0.6360974
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Log P
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-0.3641724
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Molar Refractivity
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35.4067 cm3
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Polarizability
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12.114724 Å3
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Polar Surface Area
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70.14 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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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A547302
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Labelled xanthine oxidase inhibitor; decreases uric acid production. Used in treatment of hyperuricemia and chronic gout. Antiurolithic. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • 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
PubChem Patent
Google Patent