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    CAS 5451-40-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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
    1 2D Structure

    2D Structure

    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