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4'-Ethynyl-2-Fluoro-2'-Deoxyadenosine

4'-Ethynyl-2-Fluoro-2'-Deoxyadenosine

Synopsis, Chemistry

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Also known as: Islatravir, 865363-93-5, Mk-8591, Efda, Islatravir [usan], 2'-deoxy-4'-c-ethynyl-2-fluoroadenosine

Molecular Formula

C₁₂H₁₂FN₅O₃

Molecular Weight

293.25 g/mol

InChI Key

IKKXOSBHLYMWAE-QRPMWFLTSA-N

FDA UNII

QPQ082R25D

Islatravir is under investigation in clinical trial NCT04233216 (Doravirine/islatravir (DOR/ISL) in Heavily Treatment-experienced (HTE) Participants for Human Immunodeficiency Virus Type 1 (HIV-1) Infection (MK-8591A-019)).

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

2.1.2 InChI

InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1

2.1.3 InChI Key

IKKXOSBHLYMWAE-QRPMWFLTSA-N

2.1.4 Canonical SMILES

C#CC1(C(CC(O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO

2.1.5 Isomeric SMILES

C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO

2.2 Other Identifiers

2.2.1 UNII

QPQ082R25D

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2'-deoxy-4'-ethynyl-2-fluoroadenosine

2. Islatravir

3. Mk-8591

4. Mk8591

2.3.2 Depositor-Supplied Synonyms

1. Islatravir

2. 865363-93-5

3. Mk-8591

4. Efda

5. Islatravir [usan]

6. 2'-deoxy-4'-c-ethynyl-2-fluoroadenosine

7. (2r,3s,5r)-5-(6-amino-2-fluoro-9h-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol

8. Qpq082r25d

9. Adenosine, 2'-deoxy-4'-c-ethynyl-2-fluoro-

10. Islatravir (usan)

11. E2fda

12. 2'-deoxy-4'-ethynyl-2-fluoroadenosine

13. (2r,3s,5r)-5-(6-amino-2-fluoro-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol

14. 2f-eda

15. E2-fda

16. Islatravir [inn]

17. Islatravir Anhydrous

18. 4'ed2fa

19. Mk-8591 (islatravir)

20. Islatravir [who-dd]

21. Unii-qpq082r25d

22. Chembl517231

23. Schembl2528556

24. 4'-e-d2-fa

25. Dtxsid601046407

26. Mk8591

27. Nsc787789

28. Nsc-787789

29. (2r,3s,5r)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

30. Hy-104012

31. Cs-0023675

32. A51131

33. D11432

34. A848914

35. 2'-deoxy-4'-c-ethynyl-2-fluoroadenosine;mk-8591

36. Q24977417

37. 9h-purin-6-amine, 9-(2-deoxy-4-c-ethynyl-.beta.-d-erythro-pentofuranosyl)-2-fluoro-

2.4 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂FN₅O₃
Molecular Weight	293.25 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	293.09241742 g/mol
Monoisotopic Mass	293.09241742 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	459
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Retroviral Agents

Agents used to treat RETROVIRIDAE INFECTIONS. (See all compounds classified as Anti-Retroviral Agents.)

Antiviral Agents

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

Nucleic Acid Synthesis Inhibitors

Compounds that inhibit cell production of DNA or RNA. (See all compounds classified as Nucleic Acid Synthesis Inhibitors.)

Reverse Transcriptase Inhibitors

Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template. (See all compounds classified as Reverse Transcriptase Inhibitors.)