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

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1 Intermediates

1 Intermediates

Chemistry

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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

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 Formula	C₁₀H₉BrN₄O₂
Molecular Weight	297.11 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	295.99089 g/mol
Monoisotopic Mass	295.99089 g/mol
Topological Polar Surface Area	67.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	427
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