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Also known as: 146-77-0, Adenosine, 2-chloro-, 6-amino-2-chloropurine riboside, 5-chloroformycin a, 2-chloroadenosinehemihydrate, Cado
Molecular Formula
C10H12ClN5O4
Molecular Weight
301.69  g/mol
InChI Key
BIXYYZIIJIXVFW-UUOKFMHZSA-N
FDA UNII
7W7ZUG45G8

CAS 146-77-0
2-Chloroadenosine. A metabolically stable analog of adenosine which acts as an adenosine receptor agonist. The compound has a potent effect on the peripheral and central nervous system.
1 2D Structure

CAS 146-77-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
2.1.2 InChI
InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
2.1.3 InChI Key
BIXYYZIIJIXVFW-UUOKFMHZSA-N
2.1.4 Canonical SMILES
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)Cl)N
2.1.5 Isomeric SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)N
2.2 Other Identifiers
2.2.1 UNII
7W7ZUG45G8
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 2 Chloroadenosine

2.3.2 Depositor-Supplied Synonyms

1. 146-77-0

2. Adenosine, 2-chloro-

3. 6-amino-2-chloropurine Riboside

4. 5-chloroformycin A

5. 2-chloroadenosinehemihydrate

6. Cado

7. Cl-ado

8. 2-cado

9. (2r,3r,4s,5r)-2-(6-amino-2-chloro-9h-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

10. 103090-47-7

11. (2r,3r,4s,5r)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

12. Mls000028365

13. 7w7zug45g8

14. Chembl285819

15. Smr000058612

16. Mfcd00005734

17. 2 Chloroadenosine

18. 2-chloro Adenosine

19. 2cl-ado

20. Einecs 205-678-3

21. Nsc 36896

22. Brn 0043957

23. Unii-7w7zug45g8

24. Nsc-36896

25. 2-chloroado

26. 2-ci Adenosine

27. 2-chloro-adenosine

28. 2-chloro[3h]adenosine

29. Opera_id_460

30. Regid_for_cid_8974

31. Gtpl372

32. 4-26-00-03725 (beilstein Handbook Reference)

33. Mls001424176

34. Mls002153284

35. Schembl104094

36. 2-(6-amino-2-chloro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

37. Amy2581

38. Chebi:125640

39. Dtxsid301017134

40. Hms2051b22

41. Hms2235k11

42. Zinc3875976

43. Bdbm50009525

44. Pdsp1_000569

45. Pdsp1_000999

46. Pdsp1_001209

47. Pdsp2_000567

48. Pdsp2_000983

49. Pdsp2_001193

50. Akos015896917

51. Akos015995296

52. Am83941

53. Ccg-101063

54. Cs-w008344

55. Hy-w008344

56. Nc00313

57. (2r,3r,4s,5r)-2-(6-amino-2-chloro-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

58. Ncgc00021540-03

59. Ncgc00021540-04

60. Ncgc00021540-05

61. Ncgc00021540-06

62. Ncgc00021540-11

63. As-12085

64. 2-chloro-9-(beta-d-ribofuranosyl)adenine

65. Db-005234

66. 146c770

67. Q27071883

68. (2r,3r,4s,5r)-2-(6-amino-2-chloro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

69. 2-[6-amino-2-(2-cyclopentyl-ethylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol

2.4 Create Date
2005-06-29
3 Chemical and Physical Properties
Molecular Weight 301.69 g/mol
Molecular Formula C10H12ClN5O4
XLogP3-0.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass301.0577816 g/mol
Monoisotopic Mass301.0577816 g/mol
Topological Polar Surface Area140 Ų
Heavy Atom Count20
Formal Charge0
Complexity367
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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