1392275-56-7

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CHEMISTRY

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Chemistry

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Also known as: Tenofovir alafenamide fumarate, 1392275-56-7, Gs-7340 hemifumarate, Tenofovir alafenamide hemifumarate, Gs-7340-03, Tenofovir alafenamide fumarate [usan]

Molecular Formula

C₄₆H₆₂N₁₂O₁₄P₂

Molecular Weight

1069.0 g/mol

InChI Key

SVUJNSGGPUCLQZ-FQQAACOVSA-N

FDA UNII

FWF6Q91TZO

1 2D Structure

1392275-56-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enedioic acid;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/2C21H29N6O5P.C4H4O4/c2*1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27;5-3(6)1-2-4(7)8/h2*5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*15-,16+,33+;/m11./s1

2.1.3 InChI Key

SVUJNSGGPUCLQZ-FQQAACOVSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3.CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3.C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

2.2 Other Identifiers

2.2.1 UNII

FWF6Q91TZO

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Gs-7340

2. Gs-734003

3. L-alanine, N-((s)-(((1r)-2-(6-amino-9h-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl Ester

4. Tenofovir Alafenamide

2.3.2 Depositor-Supplied Synonyms

1. Tenofovir Alafenamide Fumarate

2. 1392275-56-7

3. Gs-7340 Hemifumarate

4. Tenofovir Alafenamide Hemifumarate

5. Gs-7340-03

6. Tenofovir Alafenamide Fumarate [usan]

7. Fwf6q91tzo

8. Gs-7340 (hemifumarate)

9. Vemlidy (tn)

10. Taf

11. Chembl2364637

12. Chebi:90923

13. Dtxsid401027740

14. (s)-isopropyl 2-(((s)-((((r)-1-(6-amino-9h-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate Fumarate(2:1)

15. Ex-a2641

16. Mfcd30534429

17. S4427

18. Ac-30255

19. Tenofovir Alafenamide Fumarate (usan/jan)

20. Tenofovir Alafenamide Fumarate [mi]

21. Tenofovir Alafenamide Fumarate [jan]

22. Tenofovir Alafenamide Fumarate (2:1)

23. D10605

24. Tenofovir Alafenamide Fumarate [who-dd]

25. Tenofovir Alafenamide Fumarate [orange Book]

26. Descovy Component Tenofovir Alafenamide Fumarate

27. Odefsey Component Tenofovir Alafenamide Fumarate

28. Q27162911

29. Symtuza Component Tenofovir Alafenamide Fumarate

30. Biktarvy Component Tenofovir Alafenamide Fumarate

31. Tenofovir Alafenamide Fumarate Component Of Biktarvy

32. Tenofovir Alafenamide Fumarate Component Of Descovy

33. Tenofovir Alafenamide Fumarate Component Of Genvoya

34. Tenofovir Alafenamide Fumarate Component Of Odefsey

35. Tenofovir Alafenamide Fumarate Component Of Symtuza

36. (s)-isopropyl 2-(((s)-((((r)-1-(6-amino-9h-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate Hemifumarate

37. 1-methylethyl N-((s)-(((1r)-2-(6-amino-9h-purin-9-yl)-1-methylethoxy)methyl(phenoxyphosphinoyl)-l-alaninate, (2e)-2-butenedioate

38. Bis{9-[(2r,5s,7e)-2,7,10-trimethyl-5,8-dioxo-5-phenoxy-3,9-dioxa-6-aza-5lambda5-phosphaundecan-1-yl]-9h-purin-6-aminium} (2e)-but-2-enedioate

39. Bis{propan-2-yl N-[(s)-({[(2r)-1-(6-amino-9h-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-l-alaninate} (2e)-but-2-enedioate

2.4 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₆₂N₁₂O₁₄P₂
Molecular Weight	1069.0 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	26
Exact Mass	1068.39836869 g/mol
Monoisotopic Mass	1068.39836869 g/mol
Topological Polar Surface Area	362 Å²
Heavy Atom Count	74
Formal Charge	0
Complexity	799
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3