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Also known as: 5451-40-1, 2,6-dichloro-9h-purine, 2,6-dichloro-7h-purine, 2,6-dichloro-1h-purine, Mfcd00077725, 2,6-dichloro purine
Molecular Formula
C5H2Cl2N4
Molecular Weight
189.00  g/mol
InChI Key
RMFWVOLULURGJI-UHFFFAOYSA-N

CAS 5451-40-1
1 2D Structure

CAS 5451-40-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,6-dichloro-7H-purine
2.1.2 InChI
InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
2.1.3 InChI Key
RMFWVOLULURGJI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=NC2=C(N1)C(=NC(=N2)Cl)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 5451-40-1

2. 2,6-dichloro-9h-purine

3. 2,6-dichloro-7h-purine

4. 2,6-dichloro-1h-purine

5. Mfcd00077725

6. 2,6-dichloro Purine

7. 9h-purine, 2,6-dichloro-

8. 2,6-bis(chloranyl)-7h-purine

9. 1h-purine, 2,6-dichloro-

10. 2,6 Dichloropurine

11. Einecs 226-681-6

12. 2,6-dichioropurine

13. Nsc 18395

14. Purine,6-dichloro-

15. 2,6-dichloro-purine

16. 2, 6-dichloropurine

17. Ai3-51950

18. 1h-purine,6-dichloro-

19. 2,6-dichlor-9h-purin

20. Purine, 2,6-dichloro-

21. Schembl37383

22. 2,6-dichloropurine, 97%

23. 2,6-dichloro-1h-purine #

24. 2,6-dichloropurine, Aldrichcpr

25. Chembl1256006

26. Dtxsid60202922

27. Purine, 2,6-dichloro- (van)

28. Act02227

29. Albb-029089

30. Bcp22487

31. Nsc18395

32. Nsc-18395

33. Stk801929

34. Zinc13516915

35. Akos005073386

36. Akos005257636

37. Akos026745404

38. Ab00438

39. Ac-2585

40. Cs-w007367

41. Gs-3174

42. Ks-1014

43. Pb37489

44. Sb10534

45. Sy002222

46. Db-005149

47. Am20100342

48. D2470

49. Ft-0600029

50. 2,6-dichloropurine, Purum, >=97.0% (at)

51. 451d401

52. A830220

53. Q-200209

54. F0001-1435

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 189.00 g/mol
Molecular Formula C5H2Cl2N4
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass187.9656515 g/mol
Monoisotopic Mass187.9656515 g/mol
Topological Polar Surface Area54.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity155
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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