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Also known as: 10226-54-7, 1,3-dimethyl-7-(5-oxohexyl)-1h-purine-2,6(3h,7h)-dione, Lomifylline [inn], 7-(5-oxohexyl)theophylline, 1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione, Na91gv8gdj

Molecular Formula

C₁₃H₁₈N₄O₃

Molecular Weight

278.31 g/mol

InChI Key

XBEDAMVJWVPVDS-UHFFFAOYSA-N

FDA UNII

NA91GV8GDJ

1 2D Structure

Lomifylline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione

2.1.2 InChI

InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3

2.1.3 InChI Key

XBEDAMVJWVPVDS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C

2.2 Other Identifiers

2.2.1 UNII

NA91GV8GDJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cervilane

2.3.2 Depositor-Supplied Synonyms

1. 10226-54-7

2. 1,3-dimethyl-7-(5-oxohexyl)-1h-purine-2,6(3h,7h)-dione

3. Lomifylline [inn]

4. 7-(5-oxohexyl)theophylline

5. 1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione

6. Na91gv8gdj

7. Lomifilina

8. Lomifyllinum

9. Smr000466379

10. Unii-na91gv8gdj

11. Lomifilina [inn-spanish]

12. Lomifyllinum [inn-latin]

13. Einecs 233-547-0

14. Lomifylline [mart.]

15. Lomifylline [who-dd]

16. Mls000759512

17. Mls001424104

18. Chembl311948

19. Schembl1649451

20. Chebi:94702

21. Dtxsid10144848

22. Hms2051p03

23. Hms3393p03

24. 1,2,3,6-tetrahydro-1,3-dimethyl-7-(5-oxohexyl)purin-2,6-dion

25. Zinc2020029

26. 7-(5-oxohexyl)-1,3-dimethylxanthine

27. Akos016013999

28. Ccg-100918

29. Nc00168

30. Sb67404

31. 1,3-dimethyl-7-(5-oxohexyl)-xanthine

32. 7-(5-keto-hexyl)-1,3-dimethylxanthine

33. Ncgc00246970-01

34. Ft-0630377

35. L-a-amino-g-guanidinobutyricacidhydrochloride

36. Q27166504

37. 1,3-dimethyl-7-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione

38. 1,3-dimethyl-7-(5-oxohexyl)-3,7-dihydro-1h-purine-2,6-dione

39. 3,7-dihydro-1,3-dimethyl-7-(5-oxohexyl)-1h-purine-2,6-dione

40. Purin-2,6-dione, 1,2,3,6-tetrahydro-1,3-dimethyl-7-(5-oxohexyl)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈N₄O₃
Molecular Weight	278.31 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	278.13789045 g/mol
Monoisotopic Mass	278.13789045 g/mol
Topological Polar Surface Area	75.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	426
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