Showing metabocard for 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine (BMDB0001410)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:45:32 UTC
Update Date2020-04-22 15:08:03 UTC
BMDB IDBMDB0001410
Secondary Accession Numbers
  • BMDB01410
Metabolite Identification
Common Name2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine
Description2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 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. Based on a literature review very few articles have been published on 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9N5O5
Average Molecular Weight267.1983
Monoisotopic Molecular Weight267.060368423
IUPAC Name1-(2-amino-7,8-dihydroxy-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)propane-1,2-dione
Traditional Name1-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)propane-1,2-dione
CAS Registry NumberNot Available
SMILES
CC(=O)C(=O)C1=NC2=C(N=C(N)NC2=O)N(O)C1O
InChI Identifier
InChI=1S/C9H9N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H3,10,12,13,17)
InChI KeyQBHQZPRDJMYEDG-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Aminopyrimidine
  • Pyrimidone
  • Alpha-diketone
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Ketimine
  • Ketone
  • Alkanolamine
  • Azacycle
  • N-organohydroxylamine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Imine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.83ALOGPS
logP-1.2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)10.77ChemAxon
pKa (Strongest Basic)2.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area157.68 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.81 m³·mol⁻¹ChemAxon
Polarizability23.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001410
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022605
KNApSAcK IDNot Available
Chemspider ID389496
KEGG Compound IDC05255
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135532281
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available