3,7-Dimethyluric Acid - CAS 13087-49-5
Catalog: |
BB007189 |
Product Name: |
3,7-Dimethyluric Acid |
CAS: |
13087-49-5 |
Synonyms: |
7,9-Dihydro-3,7-dimethyl-1H-purine-2,6,8(3H)-trione; 8-Hydroxytheobromine; Ba 2754; Oxytheobromine; 3,7-Dimethyl-harnsaeure; 3,7-Dimethyl-2,6,8-trihydroxypurine; 3,7-dimethylurate; 3,7-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione |
Application: |
3,7-Dimethyluric Acid is caffeine metabolite which eliminates through urine. |
Related CAS: | 383160-11-0 (Labeled compound)
|
IUPAC Name: | 3,7-dimethyl-9H-purine-2,6,8-trione |
Description: | 3,7-Dimethyluric Acid is one of Caffeine metabolites. Caffeine is a CNS stimulant. Alkaloid, purified from plants of Coffea genus, Rubiaceae. |
Molecular Weight: | 196.16 |
Molecular Formula: | C7H8N4O3 |
Canonical SMILES: | CN1C2=C(NC1=O)N(C(=O)NC2=O)C |
InChI: | InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14) |
InChI Key: | HMLZLHKHNBLLJD-UHFFFAOYSA-N |
Melting Point: | ≥300°C |
Purity: | 95% |
Density: | 1.630±0.10 g/cm3 (Predicted) |
Appearance: | Solid |
Storage: | Store at -20°C |
MDL: | MFCD00042988 |
LogP: | -0.92180 |
Publication Number | Title | Priority Date |
CN-111999398-A | Liquid chromatography-mass spectrometry analysis method for caffeine and metabolites thereof | 20200709 |
WO-2020157762-A1 | Predicting blood metabolites | 20190131 |
US-2020194126-A1 | Systems and methods for profiling and classifying health-related features | 20181217 |
US-2020046712-A1 | Process for making 1,3,7- trimethyluric acid water soluble salts or co-crystals and their usage in dietary supplements or functional foods formulations | 20180810 |
CA-3047665-A1 | Metabolic profiling with magnetic resonance mass spectrometry (mrms) | 20180621 |
PMID | Publication Date | Title | Journal |
22612383 | 20120703 | Metabolite identification using automated comparison of high-resolution multistage mass spectral trees | Analytical chemistry |
20004571 | 20100101 | Inhibition of CTP synthase from Escherichia coli by xanthines and uric acids | Bioorganic & medicinal chemistry letters |
19850984 | 20080101 | Inhibitory effects of caffeine and its metabolites on intracellular lipid accumulation in murine 3T3-L1 adipocytes | BioFactors (Oxford, England) |
14510139 | 20010301 | Urinary recovery of caffeine and its metabolites in healthy African children | African journal of medicine and medical sciences |
10215755 | 19990301 | Cytochrome P450 isoform selectivity in human hepatic theobromine metabolism | British journal of clinical pharmacology |
Complexity: | 386 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.05964013 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.05964013 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 81.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -1.3 |
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