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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 KDMF

1 KDMF

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

Besifovir

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 Formula	C₁₀H₁₄N₅O₄P
Molecular Weight	299.22 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	299.07834094 g/mol
Monoisotopic Mass	299.07834094 g/mol
Topological Polar Surface Area	136 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	415
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1