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2D Structure
Also known as: 441785-25-7, ((1-((2-amino-9h-purin-9-yl)methyl)cyclopropoxy)methyl)phosphonic acid, Besifovir [inn], [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid, 4plg22cquu, Lb80331
Molecular Formula
C10H14N5O4P
Molecular Weight
299.22  g/mol
InChI Key
KDNSSKPZBDNJDF-UHFFFAOYSA-N
FDA UNII
4PLG22CQUU

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
2.1.2 InChI
InChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18)
2.1.3 InChI Key
KDNSSKPZBDNJDF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC1(CN2C=NC3=CN=C(N=C32)N)OCP(=O)(O)O
2.2 Other Identifiers
2.2.1 UNII
4PLG22CQUU
2.3 Synonyms
2.3.1 MeSH Synonyms

1. ((1-((2-amino-9h-purin-9-yl)methyl)cyclopropyl)oxy)methylphosphonic Acid Di(pivaloyloxymethyl) Ester

2. ((1-((2-amino-9h-purin-9-yl)methyl)cyclopropyl)oxy)methylphosphonic Acid Dipivoxyl

3. Lb-80380

4. Pmcdg Dipivoxyl

2.3.2 Depositor-Supplied Synonyms

1. 441785-25-7

2. ((1-((2-amino-9h-purin-9-yl)methyl)cyclopropoxy)methyl)phosphonic Acid

3. Besifovir [inn]

4. [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic Acid

5. 4plg22cquu

6. Lb80331

7. (((1-((2-amino-9h-purin-9-yl)methyl)cyclopropyl)oxy)methyl)phosphonic Acid

8. P-[[[1-[(2-amino-9h-purin-9-yl)methyl]cyclopropyl]oxy]methyl]-phosphonic Acid

9. Phosphonic Acid, [[[1-[(2-amino-9h-purin-9-yl)methyl]cyclopropyl]oxy]methyl]- (9ci)

10. Phosphonic Acid, P-(((1-((2-amino-9h-purin-9-yl)methyl)cyclopropyl)oxy)methyl)-

11. Unii-4plg22cquu

12. ((1-((2-amino-9h-purin-9-yl)methyl)cyclopropoxy)-methyl)phosphonic Acid

13. Phosphonic Acid, [[[1-[(2-amino-9h-purin-9-yl)methyl]cyclopropyl]oxy]methyl]-

14. Lb 80331

15. Besifovir [who-dd]

16. Chembl329091

17. Schembl2908200

18. Dtxsid601027760

19. Zinc1553339

20. (1-((2-amino-9h-purin-9-yl)methyl)cyclopropoxy)methylphosphonic Acid

21. S6729

22. Akos015905102

23. Ac-36989

24. Hy-19447

25. Cs-0015550

26. Ft-0653031

27. D96121

28. A826506

29. Q27260336

30. [1-[(2-aminopurin-9-yl)methyl]cyclopropoxy]methylphosphonic Acid

31. ({1-[(2-amino-9h-purin-9-yl)methyl]cyclopropyl}oxy)methylphosphonic Acid

32. P-((1-((2-amino-9h-purin-9-yl)methyl)cyclopropyl)oxymethyl)phosphonic Acid

2.4 Create Date
2005-10-07
3 Chemical and Physical Properties
Molecular Weight 299.22 g/mol
Molecular Formula C10H14N5O4P
XLogP3-1.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass299.07834094 g/mol
Monoisotopic Mass299.07834094 g/mol
Topological Polar Surface Area136 Ų
Heavy Atom Count20
Formal Charge0
Complexity415
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1