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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 55779-18-5, 9-(2-chloro-6-fluorobenzyl)-9h-purin-6-amine, Arpocox, Arprinocide, 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-amine, 9-(2-chloro-6-fluorobenzyl)adenine

Molecular Formula

C₁₂H₉ClFN₅

Molecular Weight

277.68 g/mol

InChI Key

NAPNOSFRRMHNBJ-UHFFFAOYSA-N

FDA UNII

6A0XTA8ZUH

1 2D Structure

Arprinocid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-[(2-chloro-6-fluorophenyl)methyl]purin-6-amine

2.1.2 InChI

InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)

2.1.3 InChI Key

NAPNOSFRRMHNBJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1)Cl)CN2C=NC3=C(N=CN=C32)N)F

2.2 Other Identifiers

2.2.1 UNII

6A0XTA8ZUH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 9-(2-chloro-6-fluorobenzyl)adenine

2. Arpocox

3. Ici 123487

4. Ici-123487

5. Mk 302

6. Mk-302

2.3.2 Depositor-Supplied Synonyms

1. 55779-18-5

2. 9-(2-chloro-6-fluorobenzyl)-9h-purin-6-amine

3. Arpocox

4. Arprinocide

5. 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-amine

6. 9-(2-chloro-6-fluorobenzyl)adenine

7. 6a0xta8zuh

8. 6-amino-9-(2-chloro-6-fluorobenzyl)purine

9. 9-[(2-chloro-6-fluorophenyl)methyl]-9h-purin-6-amine

10. 9h-purin-6-amine, 9-((2-chloro-6-fluorophenyl)methyl)-

11. 9h-purin-6-amine, 9-[(2-chloro-6-fluorophenyl)methyl]-

12. Arprinocida

13. Arprinocidum

14. Arprinocide [inn-french]

15. Arprinocidum [inn-latin]

16. Arprinocida [inn-spanish]

17. Mk 302

18. 9-(2-chlor-6-fluorbenzyl)adenin

19. Einecs 259-817-8

20. Unii-6a0xta8zuh

21. Arprinocid [usan:inn:ban]

22. Arpocox Pom

23. Arpocox (tn)

24. Mk-302

25. Arprinocid [mi]

26. Arprinocid [inn]

27. Arprinocid (usan/inn)

28. Arprinocid [usan]

29. Arprinocid [mart.]

30. Dsstox_cid_31562

31. Dsstox_rid_97447

32. Dsstox_gsid_57773

33. Zinc969

34. Schembl126655

35. 9-[(2-chloro-6-fluoro-phenyl)methyl]purin-6-amine

36. 9-(2-chloro-6-fluorophenylmethyl)-9h-purine-6-amine

37. Chembl321993

38. Dtxsid3057773

39. Chebi:182830

40. Tox21_113931

41. Mfcd00867210

42. Akos007930173

43. Ds-4653

44. Ncgc00262938-01

45. Ac-10137

46. Cas-55779-18-5

47. Db-052793

48. Cs-0157021

49. Ft-0602862

50. C75620

51. D02987

52. 779a185

53. 9-(2-chloro-6-fluorobenzyl)-9h-purin-6-ylamine

54. 9-[(2-chloro-6-luorophenyl)methyl]purin-6-amine

55. A830804

56. Sr-01000944987

57. Q4795760

58. Sr-01000944987-1

59. 9h-purin-6-amine, 9-[(2-chloro-6-fluorophenyl)methyl]-?

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₉ClFN₅
Molecular Weight	277.68 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	277.0530512 g/mol
Monoisotopic Mass	277.0530512 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	321
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Coccidiostats

Agents useful in the treatment or prevention of COCCIDIOSIS in man or animals. (See all compounds classified as Coccidiostats.)

Anthelmintics

Agents that kill parasitic worms. They are used therapeutically in the treatment of HELMINTHIASIS in man and animal. (See all compounds classified as Anthelmintics.)

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