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2D Structure
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

2D Structure

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 Weight 166.14 g/mol
Molecular Formula C6H6N4O2
XLogP3-0.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area76
Heavy Atom Count12
Formal Charge0
Complexity242
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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