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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:40:47 UTC
Update Date2022-09-22 18:34:50 UTC
HMDB IDHMDB0341362
Secondary Accession NumbersNone
Metabolite Identification
Common NameN2,N2-dimethylguanine
Description2-(dimethylamino)-9H-purin-6-ol belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 2-(dimethylamino)-9H-purin-6-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC7H9N5O
Average Molecular Weight179.183
Monoisotopic Molecular Weight179.08070993
IUPAC Name2-(dimethylamino)-6,7-dihydro-1H-purin-6-one
Traditional Name2-(dimethylamino)-1,7-dihydropurin-6-one
CAS Registry NumberNot Available
SMILES
CN(C)C1=NC2=C(NC=N2)C(=O)N1
InChI Identifier
InChI=1S/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)
InChI KeyXMSMHKMPBNTBOD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. 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 ParentHypoxanthines
Alternative Parents
Substituents
  • 6-oxopurine
  • Hypoxanthine
  • Dialkylarylamine
  • Aminopyrimidine
  • Pyrimidone
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Imidazole
  • Azole
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.48ALOGPS
logP-0.57ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)0.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.4 m³·mol⁻¹ChemAxon
Polarizability17.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2,N2-dimethylguanine 10V, Positive-QTOFsplash10-001i-0900000000-9893e63314ed5f299e892019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2,N2-dimethylguanine 20V, Positive-QTOFsplash10-001i-0900000000-e1648e0352c7270d7bf62019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2,N2-dimethylguanine 40V, Positive-QTOFsplash10-052g-9600000000-45ca4d9d2bca0851c25a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2,N2-dimethylguanine 10V, Negative-QTOFsplash10-004i-0900000000-9059880e35a4f1850b412019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2,N2-dimethylguanine 20V, Negative-QTOFsplash10-004i-0900000000-63b1669d637ac002669f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2,N2-dimethylguanine 40V, Negative-QTOFsplash10-0006-9000000000-4b41a45ca144831960042019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74047
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]