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Overview of CAS 155405-80-4

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4CH-010665
PharmaCompass
4CH-010665
Also known as: 155405-80-4, Methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoate, 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester, 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester, Ak-64807, Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
Molecular Formula
C16H16N4O3
Molecular Weight
312.329  g/mol
InChI Key
GDEKSBCRJKAARB-UHFFFAOYSA-N

1 2D Structure

4CH-010665

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
2.1.2 InChI
InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
2.1.3 InChI Key
GDEKSBCRJKAARB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)N=C(N3)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 155405-80-4

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

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

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

5. Ak-64807

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

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

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

9. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d] Pyrimidin-5yl)ethyl] Benzoic Acid Methyl Ester

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

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

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

13. Schembl1238667

14. Schembl8855177

15. Jsp003044

16. Ctk0h3831

17. Dtxsid30452316

18. Molport-023-278-852

19. Ks-00000ox6

20. Anw-45411

21. Ca0091

22. Mfcd17976681

23. Sbb066289

24. Zinc38339128

25. Akos015896252

26. Akos015968568

27. Ac-3504

28. Acn-034384

29. An-1149

30. Cm11048

31. Ls41212

32. Rl01996

33. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl] Methyl Benzoate

34. Aj-95117

35. Ds-15646

36. He060893

37. He314567

38. Ax8215706

39. Db-064085

40. Kb-188569

41. 4ch-010665

42. Ft-0657944

43. M2426

44. St24025328

45. W3385

46. A24996

47. 405a804

48. I06-2127

49. J-009193

50. J-514225

51. Methyl 4-(2-{2-amino-4-oxo-1h,7h-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate

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

53. 2-amino-4,7-dihydro-5-[2-[4-(methoxycarbonyl)phenyl]ethyl]-4-oxo-3h-pyrrolo[2,3-d]pyrimidine

54. 4-(2-[2-amino-4-oxo-3,7-dihydropyrrolo[2,3 -d]pyrimidin-5-yl]ethyl)benzoic Acid Methyl Ester

55. 4-(2-[2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl)benzoic Acid Methyl Ester

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

57. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl) Ethyl]benzoic Acid Methyl Ester

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

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 312.329 g/mol
Molecular Formula C16H16N4O3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass312.122 g/mol
Monoisotopic Mass312.122 g/mol
Topological Polar Surface Area110 A^2
Heavy Atom Count23
Formal Charge0
Complexity500
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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