1,3,7,9-Tetramethyluric acid (CED0022082)

Record Information
Version1.0
Creation Date2016-05-26 01:42:31 UTC
Update Date2026-04-04 22:32:48 UTC
SynCED IDCED0022082
Secondary Accession Numbers
  • CHEM030179
Identification
Common Name1,3,7,9-Tetramethyluric acid
ClassSmall Molecule
Description
1,3,7,9-Tetramethyluric acid belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. This organoheterocyclic compound has the chemical formula C9H12N4O3 and an average molecular weight of 224.22 g/mol. The compound is found in or released from 21 recorded sources across several industrial and consumer sectors. Within electrical and electronic equipment, it is associated with batteries, capacitors, cell phones, printed circuit boards, wires, cables, and four additional sources. In the category of household cleaning and consumer products, it is linked to tobacco product cases, pipe accessories, other smoking requisites, non electric simulated smoking devices, and cigar cigarettes. Other recorded sources include lubricants from the energy, oil and gas sector, medical devices from healthcare, pharmaceuticals and veterinary products, food packaging from food, food processing and cookware, as well as synthetic textiles, carpets and rugs from textiles, leather and furnishings. Two additional sectors are also recorded as sources. Human exposure to 1,3,7,9-Tetramethyluric acid occurs through oral, inhalation, and touch routes.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
Ba 2750ChEBI
TeaCrineChEBI
TemorineChEBI
Tetramethyl uric acidChEBI
Tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trioneChEBI
Tetramethyluric acidChEBI
TheacrineChEBI
Tetramethyl urateGenerator
TetramethylateGenerator
Tetramethylic acidGenerator
1,3,7,9-Tetramethyluric acidMeSH
1379-Tetramethyluric acidChEMBL, HMDB
1379-TetramethylateGenerator, HMDB
1379-Tetramethylic acidGenerator, HMDB
1,3,7, 9-Tetramethyluric acidHMDB
1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trioneHMDB
1,3,7,9-TetramethylateGenerator
1,3,7,9-Tetramethylic acidGenerator
Chemical FormulaC9H12N4O3
Average Molecular Mass224.217 g/mol
Monoisotopic Mass224.091 g/mol
CAS Registry Number2309-49-1
IUPAC Nametetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
Traditional Nametetramethyluric acid
SMILESCN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O
InChI IdentifierInChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
InChI KeyQGDOQULISIQFHQ-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
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility58 g/LALOGPS
logP-0.15ALOGPS
logP-0.65ChemAxon
logS-0.59ALOGPS
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area64.17 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.22 m³·mol⁻¹ChemAxon
Polarizability21.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-014i-1910000000-620bbdc27e2d2ab3fa6fNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-8e9f489ece941b1ce61cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-016r-0950000000-342e6c57156137ef747dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2900000000-76be8ee71d5baf16b79cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0190000000-8ba7d307c874a65578f1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0490000000-0fcaaaabdf4b0807a3efNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-3900000000-40d235f6bb5475c84b8eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-e02bcb3c0c3edf199294Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0390000000-a1803341d3d60eeb3370Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2900000000-8259fb7d643d26f28becNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0090000000-579c7f6492ff0d502c20Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0910000000-ff3114d0e44ee51de61dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0670-1900000000-526309eb3fb97359b08eNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
887.0 Log mg/kg [500:1600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Abnormality of mitochondrial metabolismHas Therapeutic Effect OnNot AvailableNot AvailablePMC8870303
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentPubChem
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentPubChem
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsPubChem
CEDs000567Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.Industrial manufacturing & chemical processingPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs01328Tea LeavesFood, food processing & cookwarePMC10741781
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.433
Statistical Significance
0.0088
Supporting Reference Compounds
187
E-value
68.5852
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.433
Statistical Significance
0.0104
Supporting Reference Compounds
221
E-value
80.7296
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.433
Statistical Significance
0.0122
Supporting Reference Compounds
303
E-value
94.8982
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.433
Statistical Significance
0.0099
Supporting Reference Compounds
174
E-value
76.915
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.433
Statistical Significance
0.0144
Supporting Reference Compounds
302
E-value
111.869
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.333
Statistical Significance
0.0255
Supporting Reference Compounds
315
E-value
198.671
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.361
Statistical Significance
0.0044
Supporting Reference Compounds
27
E-value
34.2537
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.317
Statistical Significance
0.0206
Supporting Reference Compounds
241
E-value
160.603
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.324
Statistical Significance
0.0326
Supporting Reference Compounds
391
E-value
253.866
Click to view 3D structureAdenosine receptor A1P28190Bos taurusPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.324
Statistical Significance
0.0099
Supporting Reference Compounds
72
E-value
77.3043
Click to view 3D structureAdenosine receptor A1P47745Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.324
Statistical Significance
0.0073
Supporting Reference Compounds
38
E-value
56.5964
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0171
Supporting Reference Compounds
125
E-value
133.434
Click to view 3D structureN-arachidonyl glycine receptorQ14330HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0041
Supporting Reference Compounds
30
E-value
31.7625
5'-3' exonuclease PLD3 structureClick to view 3D structure5'-3' exonuclease PLD3Q8IV08HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0026
Supporting Reference Compounds
1
E-value
20.63
Click to view 3D structureAdenosine receptor A2bP29276Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.361
Statistical Significance
0.0083
Supporting Reference Compounds
36
E-value
64.537
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.255 Low confidence
Statistical Significance
0.2575
Supporting Reference Compounds
541
E-value
2004.77
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.255 Low confidence
Statistical Significance
0.2276
Supporting Reference Compounds
380
E-value
1771.69
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.255 Low confidence
Statistical Significance
0.3285
Supporting Reference Compounds
565
E-value
2557.5
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.314
Statistical Significance
0.2797
Supporting Reference Compounds
296
E-value
2177.29
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.255 Low confidence
Statistical Significance
0.3768
Supporting Reference Compounds
528
E-value
2933.12
Click to view 3D structureN-arachidonyl glycine receptorQ8K1Z6Mus musculusPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.224 Low confidence
Statistical Significance
0.0104
Supporting Reference Compounds
8
E-value
81.041
Click to view 3D structureCystic fibrosis transmembrane conductance regulatorG3H9J3Cricetulus griseusPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.217 Low confidence
Statistical Significance
0.002
Supporting Reference Compounds
1
E-value
15.9591
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.314
Statistical Significance
0.3841
Supporting Reference Compounds
226
E-value
2990.03
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.314
Statistical Significance
0.3848
Supporting Reference Compounds
227
E-value
2995.87
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.433
Statistical Significance
0.5479
Supporting Reference Compounds
406
E-value
4265.13
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0004328
FooDB IDFDB015351
Phenol Explorer IDNot Available
KNApSAcK IDC00034312
BiGG IDNot Available
BioCyc IDCPD-12505
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTheacrine
Chemspider ID67862
ChEBI ID139388
PubChem Compound ID75324
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available