1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

2.1.2 InChI

InChI=1S/C12H11F2N5O3/c1-2-12(3-20)7(21)5(13)10(22-12)19-4-16-6-8(15)17-11(14)18-9(6)19/h1,4-5,7,10,20-21H,3H2,(H2,15,17,18)/t5-,7-,10+,12+/m0/s1

2.1.3 InChI Key

CKOSILJGTGQALV-MPOXBOEASA-N

2.2 Other Identifiers

2.2.1 UNII

MSD2KAY8XQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Cl-197

2. 1030595-07-3

3. Msd2kay8xq

4. Chembl5437606

5. Schembl25400017

6. Glxc-27658

7. Ex-a8214

8. Da-51949

9. 4'-ethynyl-2'-deoxy-2'-beta-fluoro-2-fluoroadenosine

10. 2-amino-2'-deoxy-2'-fluoro-4'-c-ethynylarabinoadenosine

11. 9-(2-deoxy-4-c-ethynyl-2-fluoro-

12. A-d-arabinofuranosyl)-2-fluoro-9h-purin-6-amine

13. 9-(2-deoxy-4-c-ethynyl-2-fluoro-beta-d-arabinofuranosyl)-2-fluoro-9h-purin-6-amine

14. 9h-purin-6-amine, 9-(2-deoxy-4-c-ethynyl-2-fluoro-beta-d-arabinofuranosyl)-2-fluoro-

15. (2r,3r,4s,5r)-5-(6-amino-2-fluoro-9h-purin-9-yl)-2-ethynyl-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol

16. (2r,3r,4s,5r)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

2.4 Create Date

2023-08-18

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₁F₂N₅O₃
Molecular Weight	311.24 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	119
Heavy Atom Count	22
Formal Charge	0
Complexity	491
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CID 168442460