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Overview of CAS 666816-98-4

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4CH-021851
PharmaCompass
4CH-021851
Also known as: 666816-98-4, 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1h-purine-2,6(3h,7h)-dione, 8-bromo-7-(but-2-ynyl)-3-methyl-1h-purine-2,6(3h,7h)-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1h-purine-2,6-dione, 1h-purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-, 3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine
Molecular Formula
C10H9BrN4O2
Molecular Weight
297.112  g/mol
InChI Key
HFZOBQSHTNNKFY-UHFFFAOYSA-N

1 2D Structure

4CH-021851

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
8-bromo-7-but-2-ynyl-3-methylpurine-2,6-dione
2.1.2 InChI
InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)
2.1.3 InChI Key
HFZOBQSHTNNKFY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC#CCN1C2=C(N=C1Br)N(C(=O)NC2=O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 666816-98-4

2. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1h-purine-2,6(3h,7h)-dione

3. 8-bromo-7-(but-2-ynyl)-3-methyl-1h-purine-2,6(3h,7h)-dione

4. 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1h-purine-2,6-dione

5. 1h-purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-

6. 3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

7. Ak104455

8. A1-00287

9. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

10. Schembl497538

11. Ctk1j4420

12. Dtxsid40610667

13. Hfzobqshtnnkfy-uhfffaoysa-n

14. Molport-023-220-822

15. Cs-m2665

16. Anw-66745

17. Mfcd22126091

18. Zinc83428815

19. Akos016007674

20. Rl04543

21. Ks-00000q51

22. Ac-27059

23. As-19141

24. He059338

25. He377362

26. Sc-66867

27. Aj-125988

28. Ax8232385

29. Tx-018073

30. 4ch-021851

31. B4454

32. Ft-0698780

33. X4790

34. 3-methyl-7-(2-butin-1-yl)-8-bromoxanthine

35. 3-methyl-7-(2-butine-1-yl)-8-bromoxanthine

36. 3-methyl-7-(2-butyn-1-yl)-8-bromo-xanthine

37. 3-methyl-7-(2-butyn-l-yl)-8-bromo-xanthine

38. J-519399

39. 8-bromo-7-(but-2-ynyl)-3-methyl-1h-purine-2,6(3h,7

40. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1h-purine-2,6-dione

41. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1h-purine-2,6-dione

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 297.112 g/mol
Molecular Formula C10H9BrN4O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass295.991 g/mol
Monoisotopic Mass295.991 g/mol
Topological Polar Surface Area67.2 A^2
Heavy Atom Count17
Formal Charge0
Complexity427
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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