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Also known as: 666816-98-4, 8-bromo-7-(but-2-ynyl)-3-methyl-1h-purine-2,6(3h,7h)-dione, 3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine, 1h-purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1h-purine-2,6-dione, C10h9brn4o2
Molecular Formula
C10H9BrN4O2
Molecular Weight
297.11  g/mol
InChI Key
HFZOBQSHTNNKFY-UHFFFAOYSA-N

CAS 666816-98-4
1 2D Structure

CAS 666816-98-4

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

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

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

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

6. C10h9brn4o2

7. 8-bromo-7-(2-butyn-1-yl)-3-methylxanthine

8. 8-bromo-7-but-2-ynyl-3-methylpurine-2,6-dione

9. 8-bromo-7-(but-2-ynyl)-3-methyl-3,7-dihydropurine-2,6-dione

10. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

11. Ec 613-975-8

12. Schembl497538

13. Amy8821

14. Dtxsid40610667

15. Bcp11176

16. Cs-m2665

17. Mfcd22126091

18. Zinc83428815

19. Akos016007674

20. Ac-27059

21. As-19141

22. B4454

23. Ft-0698780

24. 3-methyl-7-(2-butin-1-yl)-8-bromoxanthine

25. 3-methyl-7-(2-butine-1-yl)-8-bromoxanthine

26. 3-methyl-7-(2-butyn-1-yl)-8-bromo-xanthine

27. 3-methyl-7-(2-butyn-l-yl)-8-bromo-xanthine

28. 8-bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione

29. A1-00287

30. J-519399

31. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1h-purine-2,6-dione

32. 8-bromo-7-(but-2-ynyl)-3-methyl-1h-purine-2,6(3h,7h)-dione/3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 297.11 g/mol
Molecular Formula C10H9BrN4O2
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass295.99089 g/mol
Monoisotopic Mass295.99089 g/mol
Topological Polar Surface Area67.2 Ų
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

BUILDING BLOCK

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