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Overview of UNII-JBZ211669I

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4CH-018341
PharmaCompass
4CH-018341
Also known as: 137281-39-1, 4-(2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid, Unii-jbz211669i
Molecular Formula
C15H14N4O3
Molecular Weight
298.302  g/mol
InChI Key
AIZPFZIKHIJCQX-UHFFFAOYSA-N
FDA UNII
JBZ211669I

1 2D Structure

4CH-018341

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
2.1.2 InChI
InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
2.1.3 InChI Key
AIZPFZIKHIJCQX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
JBZ211669I
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 137281-39-1

2. 4-(2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic Acid

3. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

4. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic Acid

5. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

6. Unii-jbz211669i

7. 4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoic Acid

8. Jbz211669i

9. Ak-58714

10. 4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic Acid

11. 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

12. 4-(2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic Acid

13. 4-(2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic Acid

14. 4-(2-{2-amino-4-oxo-1h,7h-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic Acid

15. 4-(2-{2-amino-4-oxo-3h,7h-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic Acid

16. 4-[2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

17. Benzoic Acid, 4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)-

18. Benzoic Acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-

19. Pemetrexed Impurity A

20. Schembl207072

21. Schembl9046718

22. Jsp002251

23. Ctk7e0994

24. Ctk8b4306

25. Dtxsid80430861

26. Aizpfzikhijcqx-uhfffaoysa-n

27. Molport-005-942-504

28. Molport-023-277-978

29. Ks-00000nw7

30. Anw-20226

31. Anw-44651

32. Ca0089

33. Mfcd09833742

34. Sbb066593

35. Zinc22012024

36. Akos015897612

37. Acn-034385

38. An-1138

39. Cm11047

40. Ls41213

41. Rl01644

42. Aj-80506

43. As-17591

44. Bc224585

45. Sc-28448

46. Ab0020100

47. Ab0109700

48. Kb-295802

49. St2405312

50. 4ch-018341

51. Ft-0656473

52. V0860

53. M-1289

54. 281a391

55. I09-1304

56. J-006993

57. J-514224

58. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pymol[2,3-d]pyr

59. 2-amino-4,7-dihydro-5-[2-[4-(carboxy)phenyl]ethyl]-4-oxo-3h-pyrrolo[2,3-d]pyrimidine

60. 4-(2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoicacid

61. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]-pyrimidin-5-yl)ethyl]benzoic Acid

62. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-dpyrimidin-5-yl)ethylbenzoic Acid

63. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo [2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

64. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl] Benzoic Acid

65. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl]benzoic Acid

66. 4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl]benzoic Acid

67. Benzoic Acid,4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 298.302 g/mol
Molecular Formula C15H14N4O3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass298.107 g/mol
Monoisotopic Mass298.107 g/mol
Topological Polar Surface Area121 A^2
Heavy Atom Count22
Formal Charge0
Complexity485
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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