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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:55:25 UTC
Update Date2021-09-26 23:02:29 UTC
HMDB IDHMDB0250815
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
Description3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 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. Based on a literature review very few articles have been published on 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,7-dihydro-8-methyl-3-(2-methylpropyl)-1h-purine-2,6-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H14N4O2
Average Molecular Weight222.248
Monoisotopic Molecular Weight222.111675707
IUPAC Name8-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Traditional Name8-methyl-3-(2-methylpropyl)-1,7-dihydropurine-2,6-dione
CAS Registry NumberNot Available
SMILES
CC(C)CN1C2=C(NC(C)=N2)C(=O)NC1=O
InChI Identifier
InChI=1S/C10H14N4O2/c1-5(2)4-14-8-7(11-6(3)12-8)9(15)13-10(14)16/h5H,4H2,1-3H3,(H,11,12)(H,13,15,16)
InChI KeyYKIMQEIBFMDNPV-UHFFFAOYSA-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
  • 6-oxopurine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
logP0.87ALOGPS
logP0.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.35ChemAxon
pKa (Strongest Basic)-0.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area78.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.22 m³·mol⁻¹ChemAxon
Polarizability22.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.25530932474
DeepCCS[M-H]-146.89730932474
DeepCCS[M-2H]-180.07430932474
DeepCCS[M+Na]+155.34830932474
AllCCS[M+H]+148.432859911
AllCCS[M+H-H2O]+144.632859911
AllCCS[M+NH4]+151.932859911
AllCCS[M+Na]+152.932859911
AllCCS[M-H]-151.032859911
AllCCS[M+Na-2H]-151.232859911
AllCCS[M+HCOO]-151.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dioneCC(C)CN1C2=C(NC(C)=N2)C(=O)NC1=O2809.1Standard polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dioneCC(C)CN1C2=C(NC(C)=N2)C(=O)NC1=O2076.0Standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dioneCC(C)CN1C2=C(NC(C)=N2)C(=O)NC1=O2308.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #1CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C2053.3Semi standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #1CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C2157.8Standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #1CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C2684.9Standard polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #2CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C2083.1Semi standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #2CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C2133.7Standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #2CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C2735.3Standard polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TMS,isomer #1CC1=NC2=C(C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C2088.8Semi standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TMS,isomer #1CC1=NC2=C(C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C2207.4Standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TMS,isomer #1CC1=NC2=C(C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C2388.6Standard polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #1CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C2203.2Semi standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #1CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C2376.7Standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #1CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C2723.8Standard polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #2CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C2211.6Semi standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #2CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C2309.3Standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #2CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C2762.0Standard polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TBDMS,isomer #1CC1=NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C2439.6Semi standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TBDMS,isomer #1CC1=NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C2606.4Standard non polar33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TBDMS,isomer #1CC1=NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C2579.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-3900000000-79367cc3555eeb80117b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 10V, Positive-QTOFsplash10-00di-0090000000-0f3b49643c36bc32e3a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 20V, Positive-QTOFsplash10-00xr-2980000000-808674f46b35dc74a1212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 40V, Positive-QTOFsplash10-00gj-4910000000-d266e56c2c6c351f9ad32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 10V, Negative-QTOFsplash10-00di-0090000000-14f107ab451165ea01392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 20V, Negative-QTOFsplash10-014i-1960000000-666042336e5f6ebe6b282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 40V, Negative-QTOFsplash10-006x-9600000000-c9d1c2345bb3e315f22a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2320079
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3059003
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]