1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

2.1.2 InChI

InChI=1S/C13H13ClN4O3/c1-2-13(6-19)8(20)5-9(21-13)18-4-3-7-10(15)16-12(14)17-11(7)18/h1,3-4,8-9,19-20H,5-6H2,(H2,15,16,17)/t8-,9+,13+/m0/s1

2.1.3 InChI Key

QNBRWIDODCWXKA-IGJMFERPSA-N

2.2 Other Identifiers

2.2.1 UNII

G2CS3JB82T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1810869-23-8

2. Mk-8527

3. Alimatravir (usan)

4. Alimatravir [usan]

5. Alimatravir

6. Alimatravir [inn]

7. G2cs3jb82t

8. Orb2565777

9. Schembl17106730

10. Qnbrwidodcwxka-igjmferpsa-n

11. D13189

12. H58534

13. T86907

14. (2r,3s,5r)-5-(4-amino-2-chloro-pyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol

15. 2-chloro-7-(2-deoxy-4-c-ethynyl-

16. A-d-erythro-pentofuranosyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine

17. 2-chloro-7-(2-deoxy-4-c-ethynyl-beta-d-erythro-pentofuranosyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine

18. 7h-pyrrolo[2,3-d]pyrimidin-4-amine, 2-chloro-7-(2-deoxy-4-c-ethynyl-beta-d-erythro-pentofuranosyl)-

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃ClN₄O₃
Molecular Weight	308.72 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	106
Heavy Atom Count	21
Formal Charge	0
Complexity	458
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

MK-8527