CAS 93703-24-3

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75 Related Intermediates

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Also known as: 93703-24-3, 8-bromo-3-methyl-xanthine, 8-bromo-3-methylxanthine, 8-bromo-3-methyl-7h-purine-2,6-dione, 3-methyl-8-bromoxanthine, 8-bromo-3-methyl-3,7-dihydropurine-2,6-dione

Molecular Formula

C₆H₅BrN₄O₂

Molecular Weight

245.03 g/mol

InChI Key

QTEQVEJOXGBDGI-UHFFFAOYSA-N

1 2D Structure

CAS 93703-24-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)

2.1.3 InChI Key

QTEQVEJOXGBDGI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)NC1=O)NC(=N2)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 93703-24-3

2. 8-bromo-3-methyl-xanthine

3. 8-bromo-3-methylxanthine

4. 8-bromo-3-methyl-7h-purine-2,6-dione

5. 3-methyl-8-bromoxanthine

6. 8-bromo-3-methyl-3,7-dihydropurine-2,6-dione

7. 8-bromo-3-methyl-3,7-dihydro-1h-purine-2,6-dione

8. 8-bromo-3-methyl-3,7-dihydro-purine-2,6-dione

9. 8-bromo-3-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

10. Mfcd00462528

11. 1h-purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-

12. 8-bromo-3,9-dihydro-3-methyl-1h-purine-2,6-dione

13. 8-bromo3-methyl-xanthine

14. 3-methyl-8-bromo-xanthine

15. 8-bromo-3-methyl Xanthine

16. 8-bromo-3-methyl-3,9-dihydro-purine-2,6-dione

17. Oprea1_287813

18. Oprea1_865455

19. Amy492

20. Schembl1241218

21. Schembl15924314

22. Dtxsid50364285

23. Hms1649i20

24. Bcp12331

25. Bbl012668

26. Stk656575

27. Stk803300

28. Akos000267178

29. Akos005587316

30. Zinc100007802

31. Cs-w019625

32. Ac-26251

33. As-19142

34. Sy038324

35. Db-079665

36. B4134

37. Ft-0688013

38. Mls-0463078.0001

39. 8-bromo-3-methyl-1h-purine-2,6(3h,9h)-dione

40. A855277

41. Sr-01000506601

42. 8-bromo-3-methyl-1h-purine-2,6(3h,7h)- Dione

43. J-519386

44. Sr-01000506601-1

45. F0373-0001

46. F0381-3715

47. 8-bromo-6-hydroxy-3-methyl-3,7-dihydro-2h-purin-2-one

48. 8-bromo-3-methyl-1h-purine-2,6(3h,7h)-dione;8-bromo-3-methylxanthine

2.3 Create Date

2005-07-11

3 Chemical and Physical Properties

Molecular Formula	C₆H₅BrN₄O₂
Molecular Weight	245.03 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	243.95959 g/mol
Monoisotopic Mass	243.95959 g/mol
Topological Polar Surface Area	78.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	271
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