metabolite

Showing entry for 1,3-dimethyluric acid

Identification

PhytoHub ID
PHUB002107
Name
1,3-dimethyluric acid
Systematic Name
1,3-dimethyluricacid
Synonyms
  • Oxytheophylline
CAS Number
944-73-0
Average Mass
196.166
Monoisotopic Mass
196.059640134
Chemical Formula
C7H8N4O3
IUPAC Name
1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
InChI Key
OTSBKHHWSQYEHK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
SMILES
CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.69e+00 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
-0.74
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
81.75
Refractivity
55.422
Polarizability
17.74189953059846
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.922888493165294
pKa (strongest acidic)
7.742717171687908
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Alkaloid metabolites
Sub-class
Purines and pyrimidines (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CaffeineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
TheophyllineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Imidazopyrimidines
Super-class
Organoheterocyclic compounds
Sub-class
Purines and purine derivatives
Direct Parent Name
Xanthines
Alternative Parent Names
["6-oxopurines", "Alkaloids and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazoles", "Lactams", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyrimidones", "Ureas", "Vinylogous amides"]
External Descriptor Annotations
["oxopurine"]
Substituent Names
["6-oxopurine", "Alkaloid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Lactam", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Purinone", "Pyrimidine", "Pyrimidone", "Urea", "Vinylogous amide", "Xanthine"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-01ot-1900000000-bbb1123e337bff47c6902012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-02mr-7900000000-fad7e7de9dee95b2d94b2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-047i-6900000000-b985a0b78d94b88e55772012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-7e858efa4500086bcd702021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0012-1900000000-1524d46953fcc6d20c7c2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-b367b1622a53667ca97a2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-01px-5900000000-ab0ac771da751bdacb1e2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-066s-4900000000-2bebf7701e72700299832021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-01q0-1900000000-e48fc1c8a03d0a4a26c42021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-63cd602ba4ec338dced42021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-85bd64c90cc931b94c6d2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-0cdabbf6e8f8f82a9c922021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9300000000-bb25898e6cd1e8fd7df62021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0002-0900000000-8abc1aacd1e330f9d5662021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9000000000-de880ba189f6704041582021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0002-0900000000-c398e5bc602974ed2c8e2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9300000000-370654114c452519f68c2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014l-8900000000-fcc11a5a39d775601b502021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-5e9ba94ec6b6d85ef52c2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-6845b92ac4775760f4e22017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-0900000000-b12d2b6804ac76c77b2d2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08gi-9400000000-3767a7fbda9ed867cbc52017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-f5b0e3ac88c5546199d92017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-f914e8dc73864e65caff2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9300000000-ea85e3f13c8017afbbb32017-09-01View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CaffeineArabica coffeeCoffee and coffee products PublicationsShow
CaffeineBlack teaTeas and herbal teas PublicationsShow
CaffeineBlackcurrantFruit, Berries PublicationsShow
CaffeineChocolateCocoa and cocoa products PublicationsShow
CaffeineCocoaCocoa and cocoa products PublicationsShow
CaffeineCocoa beanCocoa and cocoa products PublicationsShow
TheophyllineCocoa beanCocoa and cocoa products PublicationsShow
CaffeineCoffeeCoffee and coffee products PublicationsShow
CaffeineGreen teaTeas and herbal teas PublicationsShow
CaffeineGreen/roasted coffeeCoffee and coffee products PublicationsShow
CaffeineGuaranaBeverages, Non-alcoholic PublicationsShow
TheophyllineGuaranaBeverages, Non-alcoholic PublicationsShow
CaffeineMateTeas and herbal teas PublicationsShow
TheophyllineMateTeas and herbal teas PublicationsShow
CaffeineMocha coffeeCoffee and coffee products PublicationsShow
CaffeineRoasted coffeeCoffee and coffee products PublicationsShow
TheophyllineRoasted coffeeCoffee and coffee products PublicationsShow
CaffeineSodaBeverages, Non-alcoholic PublicationsShow
CaffeineTeaTeas and herbal teas PublicationsShow
TheophyllineTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeine 1,3-dimethyluric acidhumanplasma, urinehost metabolism5h-8h50-200 nmol/L1-5%C7H8N4O3196.059640134 Detailed Intervention Studies Publications
Theophylline 1,3-dimethyluric acidhumanurinehost metabolismNot AvailableNot Available30-50%C7H8N4O3196.059640134 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Caffeine 1,3-dimethyluric acidAgeNo effect Publications
Caffeine 1,3-dimethyluric acidSmokingNo effect Publications
Theophylline 1,3-dimethyluric acidAgeNo effect Publications
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