Identification

PhytoHub ID
PHUB002336
Name
1,3,7-Trimethyluric acid
Systematic Name
1,3,7-trimethyl-9H-purine-2,6,8-trione
Synonyms
  • 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
  • 1,3,7-trimethylate
  • 8-oxy-caffeine
CAS Number
5415-44-1
Average Mass
210.193
Monoisotopic Mass
210.075290198
Chemical Formula
C8H10N4O3
IUPAC Name
trimethyl uric acid
InChI Key
BYXCFUMGEBZDDI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
SMILES
CN1C(O)=NC2=C1C(=O)N(C)C(=O)N2C
Structure

Calculated Properties

Solubility (ALOGPS)
2.02e+01 g/l
LogS (ALOGPS)
-1.02
LogP (ALOGPS)
-0.10
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
78.67000000000002
Refractivity
51.2854
Polarizability
20.07393159860738
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.731880669270925
pKa (strongest acidic)
11.378723752567382
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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 Precursor(s)

PrecursorFamilyClassSub-class
CaffeineN-containing compoundsAlkaloidsPurine and pyrimidine alkaloidsShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
CaffeineArabica coffeeCoffee and coffee products PublicationsShow
CaffeineBlack teaTeas and herbal teas PublicationsShow
CaffeineBlackcurrantFruit, Berries PublicationsShow
CaffeineChocolateCocoa and cocoa products PublicationsShow
CaffeineCocoa beanCocoa and cocoa products PublicationsShow
CaffeineCoffeeCoffee and coffee products PublicationsShow
CaffeineGreen teaTeas and herbal teas PublicationsShow
CaffeineGuaranaBeverages, Non-alcoholic PublicationsShow
CaffeineMateBeverages, Non-alcoholic PublicationsShow
CaffeineRoasted coffeeCoffee and coffee products PublicationsShow
CaffeineTeaTeas and herbal teas PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeine 1,3,7-Trimethyluric acidhumanblood, urinehost metabolismNot AvailableNot AvailableNot AvailableC8H10N4O3210.075290198 Detailed Intervention Studies Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

Back