00F492

Synopsis, Chemistry

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Also known as: 700-49-2, 2-fluoro-7h-purin-6-amine, 2-fluoro-6-aminopurine, 2-fluoro-1h-purin-6-amine, 2-fad, 2-fluoro-9h-purin-6-amine

Molecular Formula

C₅H₄FN₅

Molecular Weight

153.12 g/mol

InChI Key

WKMPTBDYDNUJLF-UHFFFAOYSA-N

FDA UNII

2C8H3H4EBG

2-Fluoroadenine is a fluorinated heterocyclic 2-ring compound. 2-fluoroadenine is the base moiety for many carbocyclic and acyclic nucleoside analogues, which may be used in antineoplastic studies.

1 2D Structure

00F492

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-7H-purin-6-amine

2.1.2 InChI

InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)

2.1.3 InChI Key

WKMPTBDYDNUJLF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC2=NC(=NC(=C2N1)N)F

2.2 Other Identifiers

2.2.1 UNII

2C8H3H4EBG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 700-49-2

2. 2-fluoro-7h-purin-6-amine

3. 2-fluoro-6-aminopurine

4. 2-fluoro-1h-purin-6-amine

5. 2-fad

6. 2-fluoro-9h-purin-6-amine

7. 1h-purin-6-amine, 2-fluoro-

8. Sri 774

9. 2-fluoro-7(9)h-purin-6-ylamine

10. Nsc 27364

11. Adenine, 2-fluoro-

12. Purine, 6-amino-2-fluoro-

13. Fluoroadenine

14. Brn 0610958

15. F-ade

16. Tcmdc-124283

17. Nsc-27364

18. 2c8h3h4ebg

19. Chebi:72457

20. Nsc27364

21. Mfcd01632749

22. 6-amino-2-fluoropurine

23. Unii-2c8h3h4ebg

24. Adenine, 2-fluoro- (van)

25. A2f

26. 2-fluoroadenine, 96%

27. 9h-adenine, 2-fluoro-

28. Schembl8850

29. Chembl580404

30. Dtxsid80220264

31. Bcp20080

32. Zinc1641355

33. Am9918

34. Bbl102193

35. Stl454963

36. Stl555992

37. 9h-purin-6-amine, 2-fluoro

38. Akos005063499

39. Akos005257768

40. Akos006223977

41. Cs-w008469

42. Hy-w008469

43. Mb08365

44. Ps-6414

45. 2-fluoro-9h-purin-6-amine, Aldrichcpr

46. Ac-15593

47. Sy036850

48. 2-fluoro-7h-purin-6-amine;2-fluoroadenine

49. Db-021114

50. F0647

51. Ft-0612403

52. 00f492

53. 2-fluoro-7h-purin-6-amine (2-fluoroadenine)

54. 700f492

55. A836748

56. Fludarabine Phosphate Impurity D [ep Impurity]

57. Q27139933

58. Fludarabine Phosphate Impurity, 2-fluoroadenine- [usp Impurity]

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₅H₄FN₅
Molecular Weight	153.12 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	153.04507331 g/mol
Monoisotopic Mass	153.04507331 g/mol
Topological Polar Surface Area	80.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	154
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