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2D Structure
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

1 2D Structure

2D Structure

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