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Chemistry

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Also known as: Gs-9669, Radalbuvir [inn], 273k4v0spc, 2-thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-((cis-4-hydroxy-4-((((3s)-tetrahydro-3-furanyl)oxy)methyl)cyclohexyl)(((1r)-4-methyl-3-cyclohexen-1-yl)carbonyl)amino)-, 1314795-11-3, Unii-273k4v0spc

Molecular Formula

C₃₀H₄₁NO₆S

Molecular Weight

543.7 g/mol

InChI Key

MUICUPWICXUNRS-UVXQUXCMSA-N

FDA UNII

273K4V0SPC

Radalbuvir has been used in trials studying the treatment of Chronic Hepatitis C, Chronic HCV Infection, and Chronic Hepatitis C Infection.

1 2D Structure

Radalbuvir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22?,23-,30?/m0/s1

2.1.3 InChI Key

MUICUPWICXUNRS-UVXQUXCMSA-N

2.1.4 Canonical SMILES

CC1=CCC(CC1)C(=O)N(C2CCC(CC2)(COC3CCOC3)O)C4=C(SC(=C4)C#CC(C)(C)C)C(=O)O

2.1.5 Isomeric SMILES

CC1=CC[C@@H](CC1)C(=O)N(C2CCC(CC2)(CO[C@H]3CCOC3)O)C4=C(SC(=C4)C#CC(C)(C)C)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

273K4V0SPC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Gs-9669

2.3.2 Depositor-Supplied Synonyms

1. Gs-9669

2. Radalbuvir [inn]

3. 273k4v0spc

4. 2-thiophenecarboxylic Acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-((cis-4-hydroxy-4-((((3s)-tetrahydro-3-furanyl)oxy)methyl)cyclohexyl)(((1r)-4-methyl-3-cyclohexen-1-yl)carbonyl)amino)-

5. 1314795-11-3

6. Unii-273k4v0spc

7. Radalbuvir [who-dd]

8. Chembl3121539

9. Schembl12444696

10. Schembl15252929

11. Schembl15252930

12. Schembl19607380

13. Dtxsid401028100

14. Db12065

15. Hy-16750

16. Cs-0012349

17. Q21098892

18. 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3s)-tetrahydrofuran-3-yl]oxymethyl]cyclohexyl]-[(1r)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic Acid

2.4 Create Date

2011-08-01

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₁NO₆S
Molecular Weight	543.7 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	125
Heavy Atom Count	38
Formal Charge	0
Complexity	966
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1