CAS 146-77-0

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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

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 Formula	C₁₀H₁₂ClN₅O₄
Molecular Weight	301.69 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	301.0577816 g/mol
Monoisotopic Mass	301.0577816 g/mol
Topological Polar Surface Area	140 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	367
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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