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

1 2D Structure

CAS 137281-39-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[2-(2-amino-4-oxo-3,7-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)NC(=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-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

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

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

5. Unii-jbz211669i

6. 4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoic Acid

7. Jbz211669i

8. Ak-58714

9. 4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic Acid

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

11. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoicacid

12. 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[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-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

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

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

17. Pemetrexed Impurity A

18. Schembl207072

19. Schembl9046718

20. Jsp002251

21. Ctk7e0994

22. Ctk8b4306

23. Dtxsid80430861

24. Aizpfzikhijcqx-uhfffaoysa-n

25. Bcp22609

26. Ks-00000nw7

27. Anw-20226

28. Anw-44651

29. Ca0089

30. Mfcd11040439

31. Zinc22012024

32. Akos015897612

33. Acn-034385

34. An-1138

35. Cm11047

36. Ls41213

37. Rl01644

38. Aj-80506

39. As-17591

40. Bc224585

41. Sc-28448

42. Ab0020100

43. Ab0109700

44. St2405312

45. 4ch-018341

46. A2955

47. Ft-0656473

48. V0860

49. M-1289

50. 281a391

51. I09-1304

52. J-006993

53. J-514224

54. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pymol[2,3-d]pyr

55. 2-amino-4,7-dihydro-5-[2-[4-(carboxy)phenyl]ethyl]-4-oxo-3h-pyrrolo[2,3-d]pyrimidine

56. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]-pyrimidin-5-yl)ethyl]benzoic Acid

57. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-dpyrimidin-5-yl)ethylbenzoic Acid

58. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo [2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

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

60. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl]benzoic Acid

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

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

2.3.2 Other Synonyms

1. Cas 137281-39-1

2. Pemetrexed Acid

2.4 Create Date
2019-01-15
3 Chemical and Physical Properties
Molecular Weight 298.302 g/mol
Molecular Formula C15H14N4O3
XLogP31
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
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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