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CAS 124832-31-1
PharmaCompass
CAS 124832-31-1
Also known as: 124832-31-1, Cbz-valaciclovir, Acyclovir impurity e, Unii-d5326179ku, (s)-2-((2-amino-6-oxo-1h-purin-9(6h)-yl)methoxy)ethyl 2-(((benzyloxy)carbonyl)amino)-3-methylbutanoate, 2-((2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)methoxy)ethyl n-((benzyloxy)carbonyl)-l-valinate
Molecular Formula
C21H26N6O6
Molecular Weight
458.475  g/mol
InChI Key
ZQSUAJRZJTUOEA-HNNXBMFYSA-N
FDA UNII
D5326179KU

1 2D Structure

CAS 124832-31-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
2.1.2 InChI
InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1
2.1.3 InChI Key
ZQSUAJRZJTUOEA-HNNXBMFYSA-N
2.1.4 Canonical SMILES
CC(C)C(C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
2.1.5 Isomeric SMILES
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
2.2 Other Identifiers
2.2.1 UNII
D5326179KU
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 124832-31-1

2. Cbz-valaciclovir

3. Acyclovir Impurity E

4. Unii-d5326179ku

5. (s)-2-((2-amino-6-oxo-1h-purin-9(6h)-yl)methoxy)ethyl 2-(((benzyloxy)carbonyl)amino)-3-methylbutanoate

6. 2-((2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)methoxy)ethyl N-((benzyloxy)carbonyl)-l-valinate

7. 2-[(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)methoxy]ethyl N-[(benzyloxy)carbonyl]-l-valinate

8. Cbz-valacyclovir

9. Valacyclovir Related Compound E

10. N-cbz-valacyclovir

11. Valacyclovir Related Compound E [usp]

12. Valacyclovir Related Compound E Rs [usp]

13. Acyclovir N-(phenylmethoxy)carbonyl-l-valinate

14. Schembl4910722

15. Molport-028-744-800

16. Zqsuajrzjtuoea-hnnxbmfysa-n

17. Valaciclovir Hydrochloride, Anhydrous Specified Impurity E [ep]

18. Zinc34036729

19. Akos015896078

20. Akos025401642

21. D5326179ku

22. Ac-23936

23. Ak231965

24. An-32697

25. L-valine, N-((phenylmethoxy)carbonyl)-, 2-((2-amino-1,6-dihydro-6-oxo-9h-purin-9-yl)methoxy)ethyl Ester

26. Sc-47703

27. Kb-105138

28. Ft-0657851

29. St51053201

30. 832c311

31. I06-1702

32. N-(benzyloxycarbonyl)-l-valine 2-[[2-amino-6-oxo-1h-purine-9(6h)-yl]methoxy]ethyl Ester

33. 2-((2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)methoxy)ethyl ((benzyloxy)carbonyl)-l-valinate

34. 2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]ethyl (2s)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

35. 2-[(2-amino-6-oxo-3h-purin-9-yl)methoxy]ethyl (2s)-2-(benzyloxycarbonylamino)-3-methyl-butanoate

36. N-[(benzyloxy)carbonyl]-l-valine-2-[(2-amino-1,6-dihydro-6-oxo-9h-purin-9-yl)methoxy]ethyl Ester

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 458.475 g/mol
Molecular Formula C21H26N6O6
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass458.191 g/mol
Monoisotopic Mass458.191 g/mol
Topological Polar Surface Area159 A^2
Heavy Atom Count33
Formal Charge0
Complexity726
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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