Banner
targets (1)
for drugs
Identification
Name Quinonoid 7,8-Tetrahydrobiopterin
Accession Number DB02562 (EXPT01676)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Brand names Not Available
Brand name mixtures Not Available
Categories Not Available
CAS number 79647-29-3
Weight Average: 239.2312
Monoisotopic: 239.101839307
Chemical Formula C9H13N5O3
InChI Key InChIKey=ZHQJVZLJDXWFFX-KODRXGBYSA-N
InChI
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6+/m1/s1
Plain Text
IUPAC Name
(6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-4,6,7,8-tetrahydropteridin-4-one
SMILES
C[C@@H](O)[C@H](O)[C@H]1CNC2=NC(N)=NC(=O)C2=N1
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
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
Melting point Not Available
Experimental Properties Not Available
Predicted Properties
Property Value Source
water solubility 1.42e+00 g/l ALOGPS
logP -1.42 ALOGPS
logP -2.11 ChemAxon Molconvert
logS -2.23 ALOGPS
pKa 15.33 ChemAxon Molconvert
hydrogen acceptor count 8 ChemAxon Molconvert
hydrogen donor count 4 ChemAxon Molconvert
polar surface area 132.66 ChemAxon Molconvert
rotatable bond count 2 ChemAxon Molconvert
refractivity 57.03 ChemAxon Molconvert
polarizability 22.98 ChemAxon Molconvert
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 46936425 Link_out
PubChem Substance 46506636 Link_out
ChemSpider 1808 Link_out
HET H2B Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions
Drug Interaction
Food Interactions Not Available
Targets

1. Phenylalanine-4-hydroxylase

Pharmacological action: unknown
Organism class: human
UniProt ID: P00439 Link_out
Gene: PAH 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 November 10, 2010 14:37

This project is supported by Genome Alberta & Genome Canada, a not-for-profit organization that is leading Canada's national genomics strategy with $600 million in funding from the federal government. This project is also supported in part by GenomeQuest, Inc., an enterprise genomic information company serving the life science community.