Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2019-11-26 03:04:36 UTC
Primary IDFDB011137
Secondary Accession Numbers
  • FDB005543
Chemical Information
FooDB Name2-Amino-4-hydroxy-6-pteridinecarboxylic acid
Description2-Amino-4-hydroxy-6-pteridinecarboxylic acid belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively. 2-Amino-4-hydroxy-6-pteridinecarboxylic acid has been detected, but not quantified in, fishes and pulses. This could make 2-amino-4-hydroxy-6-pteridinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Amino-4-hydroxy-6-pteridinecarboxylic acid.
CAS Number948-60-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.45 g/LALOGPS
logP-1.4ALOGPS
logP-0.91ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)0.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.56 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.7 m³·mol⁻¹ChemAxon
Polarizability17.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H5N5O3
IUPAC name2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
InChI IdentifierInChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)
InChI KeyQABAUCFGPWONOG-UHFFFAOYSA-N
Isomeric SMILESNC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O
Average Molecular Weight207.1463
Monoisotopic Molecular Weight207.039239051
Classification
Description Belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterin carboxylates
Alternative Parents
Substituents
  • Pterin-6-carboxylate
  • Pyrazine carboxylic acid
  • Pyrazine carboxylic acid or derivatives
  • Hydroxypyrimidine
  • Pyrimidine
  • Pyrazine
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-Carboxypterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-3920000000-3d76f8b1533d1ce1c488Spectrum
Predicted GC-MS6-Carboxypterin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9680000000-8da2aac44785ee38b58dSpectrum
Predicted GC-MS6-Carboxypterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS6-Carboxypterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0980000000-b3f5864ba11d3311461a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-0920000000-e3fa4c4cac02e924df9a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-1900000000-fd438b3ccb48b7d6a3ca2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0590000000-24af2fda53c2bbf01add2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08g0-1930000000-3e2f8348c2ca92ce8d2f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-968da7fac935600095292015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-99937f8026369fb0e1832021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0910000000-4b273b17654da5dfc29b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-7950000000-9cdfb1ff9c53dbb1feb32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-81d7d4c124979da045f92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0910000000-ec91dfa8dbc360f557732021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ls-9710000000-b1367905315aee6f1e372021-09-22View Spectrum
NMRNot Available
ChemSpider ID63542
ChEMBL IDCHEMBL566727
KEGG Compound IDNot Available
Pubchem Compound ID70361
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33136
CRC / DFC (Dictionary of Food Compounds) IDFZW68-Z:FZW68-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
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
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference