CAS 2879-15-4

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Also known as: 2879-15-4, Theophylline, 8-benzyl-, 8-benzyl-1,3-dimethyl-7h-purine-2,6-dione, 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, Chembl105861, 8-benzyl-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

Molecular Formula

C₁₄H₁₄N₄O₂

Molecular Weight

270.29 g/mol

InChI Key

SWKGFZTXWQMFLK-UHFFFAOYSA-N

1 2D Structure

CAS 2879-15-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-benzyl-1,3-dimethyl-7H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)

2.1.3 InChI Key

SWKGFZTXWQMFLK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2879-15-4

2. Theophylline, 8-benzyl-

3. 8-benzyl-1,3-dimethyl-7h-purine-2,6-dione

4. 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-

5. Chembl105861

6. 8-benzyl-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

7. 8-benzyl-1,3-dimethyl-5,9-dihydro-4h-purine-2,6-dione

8. Einecs 220-725-8

9. Nsc 14131

10. 8-benzyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

11. 8-benzyl-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione

12. 8-benzyltheophyline

13. Nsc14131

14. Oprea1_363271

15. Schembl516456

16. Dtxsid40182970

17. Zinc1596689

18. 1h-purine-2,6-dione,3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-

19. Bdbm50014530

20. Mfcd00067027

21. Nsc-14131

22. Akos015961339

23. Akos037643320

24. Am84891

25. Ac-13626

26. As-13814

27. D95902

28. A819593

29. W-107028

30. 8-benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

31. 8-benzyl-1,3-dimethyl-3,9-dihydro-1h-purine-2,6-dione

32. 8-benzyl-1,1,3-trimethyl-3,9-dihydro-purine-2,6-dione(benzyl Theophylline)

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₄N₄O₂
Molecular Weight	270.29 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	270.11167570 g/mol
Monoisotopic Mass	270.11167570 g/mol
Topological Polar Surface Area	69.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	408
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