dasabuvir sodium hydrate

Properties Image MNX_ID MNXM155097 reference chebi:85178 formula C26H28N3NaO6S global charge 0 mol weight 533.582 InChIKey OGXIDVVYYFRBGF-UHFFFAOYSA-N InChI InChI=1S/C26H26N3O5S.Na.H2O/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);;1H2/q-1;+1; SMILES COC1=C(C(C)(C)C)C=C(N2C=CC(=O)NC2=O)C=C1C1=CC2=CC=C([N-]S(C)(=O)=O)C=C2C=C1.O.[Na+] MNX internals InChI (mnx) InChI=1/C26H26N3O5S.Na.H2O/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);;1H2/q-1;+1; SMILES (mnx) [CH3:1][C:26]([CH3:2])([CH3:3])[C:22]1=[CH:15][C:20]([N:29]2[CH:11]=[CH:10][C:23]([OH:30])=[N:27][C:25]2=[O:31])=[CH:14][C:21]([C:18]2=[CH:12][C:16]3=[CH:8][CH:9]=[C:19]([N-:28][S:35]([CH3:5])(=[O:32])=[O:33])[CH:13]=[C:17]3[CH:6]=[CH:7]2)=[C:24]1[O:34][CH3:4].[Na+:36].[OH2:37]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0