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Identification
Name 7,9-Dihydro-1h-Purine-2,6,8(3h)-Trione
Accession Number DB01696 (EXPT03202)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories
  • Antioxidants
CAS number 69-93-2
Weight Average: 168.1103
Monoisotopic: 168.028340014
Chemical Formula C5H4N4O3
InChI Key InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Plain Text
IUPAC Name
2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
SMILES
O=C1NC2=C(N1)C(=O)NC(=O)N2
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism
Not Available
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties
Property Value Source
water solubility 60 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP -2.17 NAHUM,A & HORVATH,C (1980)
pKa 5.4 KORTUM,G ET AL (1961)
Predicted Properties
Property Value Source
water solubility 1.76e+00 g/l ALOGPS
logP -1.1 ALOGPS
logP -1.5 ChemAxon
logS -2 ALOGPS
pKa (strongest acidic) 7.61 ChemAxon
pKa (strongest basic) -6.5 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 3 ChemAxon
hydrogen donor count 4 ChemAxon
polar surface area 99.33 ChemAxon
rotatable bond count 0 ChemAxon
refractivity 45.63 ChemAxon
polarizability 13.61 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C00366 Link_out
PubChem Compound 1175 Link_out
PubChem Substance 46505972 Link_out
ChEBI 17775 Link_out
ChEMBL 17775 Link_out
HET URC Link_out
Drug Product Database 686042 Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Glycogen phosphorylase, liver form

Pharmacological action: unknown

Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties

Organism class: human
UniProt ID: P06737 Link_out
Gene: PYGL Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20