Record Information
Version1.0
Creation date2011-09-21 00:14:42 UTC
Update date2015-07-21 06:57:14 UTC
Primary IDFDB022481
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDyspropterin
DescriptionDyspropterin belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Dyspropterin is a moderately basic compound (based on its pKa). Dyspropterin exists in all living organisms, ranging from bacteria to humans.
CAS Number89687-39-8
Structure
Thumb
Synonyms
SynonymSource
6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterinChEBI
6-Pyruvoyl-5,6,7,8-tetrahydropterinChEBI
6-PyruvoyltetrahydropterinChEBI
6-Pyruvoyl-tetrahydropterinHMDB
6-Pyruvoyl tetrahydropteridineHMDB
Pyruvoyl-H4-pterinHMDB
6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterinhmdb
6-pyruvoyl-5,6,7,8-tetrahydropterinhmdb
6-pyruvoyl-tetrahydropterinhmdb
6-pyruvoyltetrahydropterinhmdb
dyspropterinhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.65 g/LALOGPS
logP-1ALOGPS
logP-1.2ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)1.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.02 m³·mol⁻¹ChemAxon
Polarizability21.98 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H11N5O3
IUPAC name1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione
InChI IdentifierInChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)
InChI KeyWBJZXBUVECZHCE-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(N)=N2
Average Molecular Weight237.2153
Monoisotopic Molecular Weight237.086189243
Classification
Description belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Hydroxypyrimidine
  • Secondary aliphatic/aromatic amine
  • Alpha-diketone
  • Beta-aminoketone
  • Gamma-aminoketone
  • Pyrimidine
  • Alpha-aminoketone
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-2900000000-ea0a10643b223873638eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0090000000-e366b52537ab82676ed2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bi-1960000000-67fc5a413844945d775cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1091-5920000000-f119b9c54a82b7839351JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0290000000-be2ef388ef865810e924JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-1920000000-eb2749d8b0464ac6c26eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9300000000-27dfb045e7865625ad19JSpectraViewer
ChemSpider ID114280
ChEMBL IDNot Available
KEGG Compound IDC03684
Pubchem Compound ID128973
Pubchem Substance IDNot Available
ChEBI ID17804
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01195
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID42328
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Sepiapterin reductaseSPRP35270
Pathways
NameSMPDB LinkKEGG Link
Pterine BiosynthesisSMP00005 map00790
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference