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1,3,7-Trimethyluric acid

Names

[ CAS No. ]:
5415-44-1

[ Name ]:
1,3,7-Trimethyluric acid

[Synonym ]:
Uric acid, 1,3,7-trimethyl- (VAN) (8CI)
Trimethyluric acid
uric acid, 1,3,7-trimethyl-
BA 2753
1,3,7-Trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
1,3,7-trimethylurate
1,3,7-Trimethyl-harnsaeure
1,3,7-Trimethyluric acid
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7-trimethyl-
2,6,8-Trihydroxy-1,3,7-trimethylpurine
1,3,7-trimethyl-7,9-dihydro-3H-purine-2,6,8-trione
8-oxy-caffeine
1,3,7-trimethyl-9H-purine-2,6,8-trione
Trimethyl uric acid
Uric acid, 1,3,7-trimethyl- (6CI,7CI,8CI)

Biological Activity

[Description]:

1,3,7-Trimethyluric acid is the metabolite of caffeine. The metabolic ratio 1,3,7-Trimethyluric acid to caffeine can be evaluated as a biomarker to describe variability in CYP3A activity in a cohort[1].

[Related Catalog]:

Research Areas >> Cancer

[Target]

Human Endogenous Metabolite


[References]

[1]. Y Benchekroun, et al. Isotopic effects on retention times of caffeine and its metabolites 1,3,7-trimethyluric acid, theophylline, theobromine and paraxanthine. J Chromatogr B Biomed Sci Appl. 1997 Jan 24;688(2):245-54.

[2]. Madelé van Dyk, et al. Identification of the caffeine to trimethyluric acid ratio as a dietary biomarker to characterise variability in cytochrome P450 3A activity. Eur J Clin Pharmacol. 2019 Sep;75(9):1211-1218.

Chemical & Physical Properties

[ Density]:
1.6±0.1 g/cm3

[ Boiling Point ]:
476.7ºC at 760mmHg

[ Melting Point ]:
≥300ºC

[ Molecular Formula ]:
C8H10N4O3

[ Molecular Weight ]:
210.190

[ Flash Point ]:
242.1ºC

[ Exact Mass ]:
210.075287

[ PSA ]:
81.79000

[ LogP ]:
0.06

[ Index of Refraction ]:
1.661

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UP0783750
CHEMICAL NAME :
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7-trimethyl-
CAS REGISTRY NUMBER :
5415-44-1
LAST UPDATED :
199403
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C8-H10-N4-O3
MOLECULAR WEIGHT :
210.22

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JKXXAF Japanese Kokai Tokyo Koho Patents. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #93-43463
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JKXXAF Japanese Kokai Tokyo Koho Patents. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #93-43463

Safety Information

[ HS Code ]:
2933990090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

DownStream

Customs

[ HS Code ]: 2933990090

[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Related Compounds