Inarigivir

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Also known as: Ori-9020, 475650-36-3, Sb-40, Tq0a9fiv71, O-(((2r,3s,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl) o-((2r,3r,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl) s-hydrogen phosphorothioate, 2'-o-methyl-p-thiouridylyl-(3'->5')-2'-deoxyadenosine

Molecular Formula

C₂₀H₂₆N₇O₁₀PS

Molecular Weight

587.5 g/mol

InChI Key

LYMICVBGNUEHGE-FUQPUAIBSA-N

FDA UNII

TQ0A9FIV71

Inarigivir is under investigation in clinical trial NCT03434353 (Study to Evaluate the Antiviral Activity of Inarigivir (GS-9992) Plus Tenofovir Alafenamide (TAF) for 12 Weeks in Adults With Chronic Hepatitis B (CHB)).

1 2D Structure

Inarigivir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C20H26N7O10PS/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31)/t9-,10+,11+,13+,15+,16+,19+,38?/m0/s1

2.1.3 InChI Key

LYMICVBGNUEHGE-FUQPUAIBSA-N

2.1.4 Canonical SMILES

COC1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)O

2.1.5 Isomeric SMILES

CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)O

2.2 Other Identifiers

2.2.1 UNII

TQ0A9FIV71

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ori 9020

2. Ori-9020

3. Ori9020

2.3.2 Depositor-Supplied Synonyms

1. Ori-9020

2. 475650-36-3

3. Sb-40

4. Tq0a9fiv71

5. O-(((2r,3s,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl) O-((2r,3r,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl) S-hydrogen Phosphorothioate

6. 2'-o-methyl-p-thiouridylyl-(3'->5')-2'-deoxyadenosine

7. Adenosine, 2'-o-methyl-p-thiouridylyl-(3'->5')-2'-deoxy-

8. Unii-tq0a9fiv71

9. Chembl1084430

10. Ex-a3427

11. Mfcd31727872

12. Inarigivir(ori-9020,sb-9000)

13. Db15062

14. 1-[(2r,3r,4r,5r)-4-[[(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

15. Ac-36511

16. Hy-101954

17. Cs-0022217

18. D70024

19. 2'-o-methyl-p-thiouridylyl-(3',5')-2'-deoxy-adenosine

20. 2'-o-methyl-p-thiouridylyl-(3'?5')-2'-deoxy-adenosine

21. 5'-o-[hydroxy(2'-o-methyl-3'-uridyloxy)thiophophinyl]-2'-deoxyadenosine

22. 1-[(2r,3r,4r,5r)-4-[[(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl]oxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione

2.4 Create Date

2006-07-04

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₆N₇O₁₀PS
Molecular Weight	587.5 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	9
Exact Mass	587.11994822 g/mol
Monoisotopic Mass	587.11994822 g/mol
Topological Polar Surface Area	258 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1