CAS 3680-71-5

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Also known as: 3680-71-5, 7-deazahypoxanthine, Pyrrolo[2,3-d]pyrimidin-4-ol, 3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one, 4-hydroxypyrrolo[2,3-d]pyrimidine, 3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one

Molecular Formula

C₆H₅N₃O

Molecular Weight

135.12 g/mol

InChI Key

FBMZEITWVNHWJW-UHFFFAOYSA-N

1 2D Structure

CAS 3680-71-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2.1.2 InChI

InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)

2.1.3 InChI Key

FBMZEITWVNHWJW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CNC2=C1C(=O)NC=N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3680-71-5

2. 7-deazahypoxanthine

3. Pyrrolo[2,3-d]pyrimidin-4-ol

4. 3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one

5. 4-hydroxypyrrolo[2,3-d]pyrimidine

6. 3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one

7. 4-hydroxypyrrolopyrimidine

8. 1h-pyrrolo[2,3-d]pyrimidin-4(7h)-one

9. Pyrrolo(2,3-d)pyrimidin-4-one

10. 4-hydroxypyrrolo(2,3-d)pyrimidine

11. 7h-pyrrolo(2,3-d)pyrimidin-4-ol

12. 4-hydroxy-7h-pyrrolo[2,3-d]pyrimidine

13. 1h,4h,7h-pyrrolo[2,3-d]pyrimidin-4-one

14. 1,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one

15. 4h-pyrrolo(2,3-d)pyrimidin-4-one, 1,7-dihydro-

16. 4h-pyrrolo[2,3-d]pyrimidin-4-one, 1,7-dihydro-

17. 1,7-dihydro-4h-pyrrolo(2,3-d)pyrimidin-4-one

18. 7h-pyrrolo[2,3-d]pyrimidine-4-ol

19. 1,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one

20. 7h-pyrrolo[2,3-d]pyrimidin-4(3h)-one

21. 3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

22. 3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one

23. Pyrrolo[2,3-d]pyrimidin-4-one

24. 4h-pyrrolo[2, 1,7-dihydro-

25. Pyrrolo[2,3-d]pyrimidin-4-ol;3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one

26. Nsc 59251

27. 7-deaza-6-hydroxypurine

28. 7-deaza-6-hydroxy Purine

29. Nsc 124164

30. 1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

31. 1h-pyrrolo[2,3-d]pyrimidin-4-ol

32. 3h,4h,7h-pyrrolo[2,3-d]pyrimidin-4-one

33. 7-deazahypoxanthine, 97%

34. Schembl95556

35. Chembl186582

36. Schembl15707647

37. Dtxsid30190281

38. Am947

39. Act04515

40. Act05992

41. Bcp01152

42. Cs-m1987

43. Nsc59251

44. Zinc8638189

45. 4-hydroxypyrrolo [2,3-d]pyrimidine

46. Ab2819

47. Bbl101225

48. Cl3426

49. Mfcd08234923

50. Mfcd08445809

51. Nsc-59251

52. Nsc124164

53. Stl555021

54. Akos005257875

55. Akos005259323

56. Akos006238153

57. Akos015918740

58. Ac-3601

59. Nsc-124164

60. Pb29165

61. Ps-3938

62. 3h-pyrrolo[2,3-d]pyrimidin-4(7h)-on

63. Sy007658

64. Db-013207

65. A6335

66. Bb 0260583

67. C2143

68. D4324

69. Ft-0650381

70. En300-89374

71. 3,7-dihydro-pyrrolo [2, 3-d] Pyrimidine-4-one

72. 680d715

73. 3, 7-dihydro-pyrrolo [2, 3-d] Pyrimidine-4-one

74. W-202520

75. C-(3,4-dichloro-phenyl)-c-phenyl-methylaminehydrochloride

76. 1h-pyrrolo[2,3-d]pyrimidin-4-ol;3h-pyrrolo[2,3-d]pyrimidin-4(7h)-one

77. 7hx

2.3 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₆H₅N₃O
Molecular Weight	135.12 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	135.043261791 g/mol
Monoisotopic Mass	135.043261791 g/mol
Topological Polar Surface Area	57.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	189
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