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HomeProduct name list3-Methylxanthine

3-Methylxanthine

Synonym(s):2,6-Dihydroxy-3-methylpurine;3-Methylxanthine

  • CAS NO.:1076-22-8
  • Empirical Formula: C6H6N4O2
  • Molecular Weight: 166.14
  • MDL number: MFCD00005580
  • EINECS: 214-058-1
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-10-31 20:01:59
3-Methylxanthine  Structural

What is 3-Methylxanthine ?

Description

3-Methylxanthine is one of the metabolites of theophylline. After oral intake, approximately 36% is excreted in the urine as 3-methylxanthine, 40% as 1,3-dimethyluric acid and 17% as 1-methyluric acid. 3-methylxanthine (3MX) has been assessed as an adenosine antagonist and produces the same maximal relaxation of guinea pig tracheal muscle as does.  3MX is also used to examine conformational heterogeneity in RNA aptamers and riboswitches[1-2].

Chemical properties

Light yellow powder

The Uses of 3-Methylxanthine

3-Methylxanthine is a Xanthine derivative with diuretic, cardiac stimulant and smooth muscle relaxant activities; isomeric with theobromine.They can also act as Bronchodilator.

Definition

ChEBI: 3-methyl-9H-xanthine is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.

Biosynthesis

As the primary intermediate of theobromine degradation, 3-methylxanthine might be degraded by A. tamarii PT-7 and other candidate isolates in the liquid culture. The accumulation of 3-methylxanthine increased along with theobromine degradation since it was detected in the liquid culture after cultivation for 24?h. Over 6 days of cultivation of A. sydowii PT-2, 3-methylxanthine was produced and increased significantly (p?<?0.05) with an increasing initial theobromine concentration, respectively, showing a linear relationship between theobromine degradation and 3-methylxanthine accumulation[3].

General Description

3-Methylxanthine, a metabolite of theophylline, was quantitated in rat plasma by a sensitive LC-MS/MS method.

Purification Methods

Crystallise it from water. [Beilstein 26 II 263, 26 III/IV 2329.]

References

[1] R. Sellman, &P. J. Klemi. “Kidney toxicity of 3-methylxanthine in the rat.” Journal of Applied Toxicology 4 6 (1984): 304–307.
[2] K. H. Algharrawi. “Direct conversion of theophylline to 3-methylxanthine by metabolically engineered E. coli.” Microbial Cell Factories 14 1 (2015).
[3] Binxing Zhou. “3-Methylxanthine production through biodegradation of theobromine by Aspergillus sydowii PT-2.” BMC Microbiology (2020): 269.

Properties of 3-Methylxanthine

Melting point: >300 °C (lit.)
Boiling point: 294.33°C (rough estimate)
Density  1.4434 (rough estimate)
refractive index  1.6700 (estimate)
storage temp.  2-8°C
solubility  DMSO (Slightly, Heated), Methanol (Slightly)
form  Solid
pka pK1:8.10;pK2:11.3 (25°C)
color  White to Pale Beige
Water Solubility  Insoluble in water.
BRN  180944
CAS DataBase Reference 1076-22-8(CAS DataBase Reference)

Safety information for 3-Methylxanthine

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral

Computed Descriptors for 3-Methylxanthine

InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N

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