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Also known as: 552-62-5, Heteroxanthine, Heteroxanthin, 7-methylxanthin, 2,6-dihydroxy-7-methylpurine, 7-methyl-3h-purine-2,6-dione

Molecular Formula

C₆H₆N₄O₂

Molecular Weight

166.14 g/mol

InChI Key

PFWLFWPASULGAN-UHFFFAOYSA-N

FDA UNII

E9M81NJM6G

7-Methylxanthine is a natural product found in Coffea arabica, Corbicula japonica, and other organisms with data available.

1 2D Structure

7-Methylxanthine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-methyl-3H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

2.1.3 InChI Key

PFWLFWPASULGAN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=NC2=C1C(=O)NC(=O)N2

2.2 Other Identifiers

2.2.1 UNII

E9M81NJM6G

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-methylxanthine, 7-(13)c-labeled

2.3.2 Depositor-Supplied Synonyms

1. 552-62-5

2. Heteroxanthine

3. Heteroxanthin

4. 7-methylxanthin

5. 2,6-dihydroxy-7-methylpurine

6. 7-methyl-3h-purine-2,6-dione

7. 7-methyl-1h-purine-2,6(3h,7h)-dione

8. Xanthine, 7-methyl-

9. 1h-purine-2,6-dione, 3,7-dihydro-7-methyl-

10. 7-methyl Xanthine

11. 3,7-dihydro-7-methyl-1h-purine-2,6-dione

12. 7-methyl-3,7-dihydro-1h-purine-2,6-dione

13. Methyl Xanthine

14. Nsc 7861

15. Ccris 5818

16. Nsc-7861

17. Einecs 209-019-0

18. Mfcd00037979

19. Unii-e9m81njm6g

20. E9m81njm6g

21. 7-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

22. Chembl321248

23. Chebi:48991

24. 7-methylx

25. 3,3-difluorobenzophenone

26. 7-methyl-2,6-dioxypurin

27. D04rkw

28. Methylxanthine, 7-

29. Schembl235130

30. Methyl Xanthine [inci]

31. 7-mx

32. 7-methyl-7h-purine-2,6-diol

33. Bdbm82522

34. Dtxsid60203696

35. Nsc7861

36. Pdsp1_001040

37. Pdsp2_001024

38. Wln: T56 Bn Dn Fmvmvj B1

39. Akos015903147

40. Cs-w017879

41. Hy-w017163

42. 1h-purine-2, 3,7-dihydro-7-methyl-

43. 7-methylxanthine, >=98.0% (hplc)

44. As-56812

45. Cas_552-62-5

46. Ls-162545

47. Ft-0672370

48. Adenosine Receptor Antagonist (myopia), Trier

49. En300-393798

50. 2-hydroxy-7-methyl-6,7-dihydro-1h-purin-6-one

51. Q27121426

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₆N₄O₂
Molecular Weight	166.14 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	76
Heavy Atom Count	12
Formal Charge	0
Complexity	242
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

7-Methylxanthine is a known human metabolite of theobromine.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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