CAS 2309-49-1

Chemistry

Chemistry

Also known as: Tetramethyluric acid, 2309-49-1, Theacrine, Temurin, Temorine, 1,3,7,9-tetramethyl-1h-purine-2,6,8(3h,7h,9h)-trione

Molecular Formula

C₉H₁₂N₄O₃

Molecular Weight

224.22 g/mol

InChI Key

QGDOQULISIQFHQ-UHFFFAOYSA-N

FDA UNII

EJ939L81MY

tetramethyluric acid is a natural product found in Herrania cuatrecasana, Herrania nitida, and other organisms with data available.

1 2D Structure

CAS 2309-49-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3,7,9-tetramethylpurine-2,6,8-trione

2.1.2 InChI

InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3

2.1.3 InChI Key

QGDOQULISIQFHQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(N(C1=O)C)N(C(=O)N(C2=O)C)C

2.2 Other Identifiers

2.2.1 UNII

EJ939L81MY

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Tetramethyluric Acid

2. Theacrine

2.3.2 Depositor-Supplied Synonyms

1. Tetramethyluric Acid

2. 2309-49-1

3. Theacrine

4. Temurin

5. Temorine

6. 1,3,7,9-tetramethyl-1h-purine-2,6,8(3h,7h,9h)-trione

7. 1,3,7,9-tetramethylpurine-2,6,8-trione

8. Tetramethyl Uric Acid

9. Ba 2750

10. Teacrine

11. Uric Acid, 1,3,7,9-tetramethyl-

12. 1h-purine-2,6,8(3h)-trione, 7,9-dihydro-1,3,7,9-tetramethyl-

13. Mfcd00042781

14. Mls002638067

15. Ej939l81my

16. Nsc-8809

17. 1,3,7,9-tetramethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione

18. Tetramethyl-2,3,6,7,8,9-hexahydro-1h-purine-2,6,8-trione

19. Nsc 8809

20. Einecs 218-994-1

21. Ai3-52596

22. 1,3,7,9-tetramethylurate

23. Unii-ej939l81my

24. 1,7,9-tetramethyluric Acid

25. Chembl143715

26. Megxp0_001699

27. Schembl2817943

28. Uric Acid,3,7,9-tetramethyl-

29. Acon1_000549

30. Dtxsid90177659

31. Nsc8809

32. 1,3,7, 9-tetramethyluric Acid

33. Chebi:139388

34. Zinc392595

35. Amy36785

36. Ds-3244

37. S11881

38. Ncgc00168972-01

39. Smr001547560

40. Sy074330

41. Cs-0069995

42. Ft-0749152

43. 1,3,7,9-tetramethyluric Acid [who-dd]

44. A924685

45. Brd-k97243111-001-01-9

46. Q12646548

47. 1,3,7,9-tetramethyl-7,9-dihydro-3h-purine-2,6,8-trione

48. 1,3,7,9-tetramethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione #

49. 1h-purine-2,8(3h)-trione, 7,9-dihydro-1,3,7,9-tetramethyl-

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂N₄O₃
Molecular Weight	224.22 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	224.09094026 g/mol
Monoisotopic Mass	224.09094026 g/mol
Topological Polar Surface Area	64.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	442
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

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