Molecule ID: 25200810

IUPAC Name: [4-[6-benzyl-5-[[2-(4-sulfonatooxyphenyl)acetyl]amino]pyrazin-2-yl]phenyl] sulfate

Description: The molecule is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of an oxidized Watasenia luciferin.

SMILES: O=S(=O)([O-])Oc1ccc(CC([O-])=Nc2ncc(-c3ccc(OS(=O)(=O)O)cc3)nc2Cc2ccccc2)cc1

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

InChI: InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2

Molecular Properties:
- Polar Surface Area: 205.0 Ų
- LogP: 2.4