Showing Compound Card for 5-Hydroxyisourate (CDB005046)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-17 19:03:52 UTC
Updated at2020-11-18 16:39:14 UTC
CannabisDB IDCDB005046
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-Hydroxyisourate
Description(S)-5-hydroxyisourate belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety (S)-5-hydroxyisourate is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Hydroxyisourate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-Hydroxyisouric acidGenerator
(S)-5-Hydroxyisouric acidHMDB
5,7-Dihydro-5-hydroxy-1H-purine-2,6,8(3H)-trioneHMDB
5H-Purine-2,5,6,8-tetrolHMDB
5-HydroxyisourateHMDB
Chemical FormulaC5H4N4O4
Average Molecular Weight184.11
Monoisotopic Molecular Weight184.0233
IUPAC Name(5S)-5,6,8-trihydroxy-5,7-dihydro-2H-purin-2-one
Traditional Name(5S)-5,6,8-trihydroxy-7H-purin-2-one
CAS Registry Number151359-24-9
SMILES
O[C@@]12NC(=O)NC1=NC(=O)NC2=O
InChI Identifier
InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/t5-/m0/s1
InChI KeyLTQYPAVLAYVKTK-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • Purinone
  • Alpha-amino acid or derivatives
  • Alkaloid or derivatives
  • Ureide
  • Pyrimidone
  • N-acyl urea
  • Pyrimidine
  • 1,3-diazinane
  • 3-imidazoline
  • Dicarboximide
  • Urea
  • Carbonic acid derivative
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboxylic acid derivative
  • Carboxylic acid amidine
  • Amidine
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.2ALOGPS
logP-2.8ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.87 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.43 m³·mol⁻¹ChemAxon
Polarizability14.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Hydroxyisourate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-328b63432fd0a39eb0e52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-4a932f6bd3d7cb44cda62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-54d06916085174c7255d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-e57f31b0eb96d36850fa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-1900000000-cf516e4e59e8401013272021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-713a9fe71f0f504af4972021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0030097
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001616
KNApSAcK IDC00007531
Chemspider IDNot Available
KEGG Compound IDC11821
BioCyc ID5-HYDROXYISOURATE
BiGG IDNot Available
Wikipedia Link5-Hydroxyisourate
METLIN IDNot Available
PubChem Compound101957720
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available