Molecule ID: 86291590

IUPAC Name: sodium;[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide

Description: The molecule is an organic sodium salt having dasabuvir(1-) as the counterion; used (in the form of the hydrate) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir(1-).

SMILES: COc1c(-c2ccc3cc([N-]S(C)(=O)=O)ccc3c2)cc(-n2ccc(O)nc2=O)cc1C(C)(C)C.[Na+]

SELFIES: [C][O][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][#Branch2][N-1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Ring1][O][=C][Ring1][#C][C][=C][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C].[Na+1]

InChI: InChI=1S/C26H26N3O5S.Na/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18;/h6-15H,1-5H3,(H,27,30,31);/q-1;+1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: nan