Showing metabocard for 8-Oxoguanine (BMDB0096135)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:46 UTC
Update Date2020-04-22 18:56:16 UTC
BMDB IDBMDB0096135
Secondary Accession Numbers
  • BMDB96135
Metabolite Identification
Common Name8-Oxoguanine
Description8-Oxoguanine belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on 8-Oxoguanine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Amino-1H-purine-6,8-dioneHMDB
8-OxyguanineHMDB
Chemical FormulaC5H3N5O2
Average Molecular Weight165.1096
Monoisotopic Molecular Weight165.028674365
IUPAC Name6-hydroxy-2-imino-8,9-dihydro-2H-purin-8-one
Traditional Name8-oxoguanine
CAS Registry NumberNot Available
SMILES
OC1=NC(=N)N=C2NC(=O)N=C12
InChI Identifier
InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)
InChI KeyUBKVUFQGVWHZIR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurinones
Alternative Parents
Substituents
  • Purinone
  • Hydropyrimidine
  • 2,5-dihydropyrimidine
  • 3-imidazoline
  • Carbonic acid derivative
  • Amidine
  • Carboxylic acid amidine
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organonitrogen compound
  • Organic oxide
  • Imine
  • Organopnictogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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-0.98ALOGPS
logP-0.61ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.76ChemAxon
pKa (Strongest Basic)-0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area110.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.02 m³·mol⁻¹ChemAxon
Polarizability13.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01b9-2900000000-e99f3dd9822e1a78a4cbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9870000000-c791b36d46cd9f79af83View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-49fdcb115c2330bfaba4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-5f8e486e356c71e32636View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-1900000000-347bd9e7e8ffaf28fcd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-ec51c8ce6fdbaa61f9a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-af4aa5c1323cb084f11bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d66d571572d63a249158View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-e6ab8887b99ffd819d24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-e6ab8887b99ffd819d24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-6900000000-dcce14ef4d49b9ac36d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-6783a1f89318f3eb168aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-6783a1f89318f3eb168aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9500000000-102b909edd37935ce4e2View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0041820
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111670
KNApSAcK IDNot Available
Chemspider ID106574
KEGG Compound IDC20155
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link8-Oxoguanine
METLIN IDNot Available
PubChem Compound119315
PDB IDOXG
ChEBI ID44605
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available