Molecule ID: 5459866

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

Description: The molecule is a member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively. It has a role as a member of oxidized luciferins. It is an aryl sulfate and a member of pyrazines. It is a conjugate acid of an oxidized Watasenia luciferin(2-).

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][O][C][=C][C][=C][Branch2][Ring2][=C][C][C][Branch1][C][O][=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)

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: 2.6