Molecule ID: 3083664

IUPAC Name: 1,5-dihydroxy-3,6-bis(2-methylpropyl)-4-oxidopyrazin-4-ium-2-one

Description: The molecule is a pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(L-leucyl-L-leucyl). It has a role as a metabolite. It is a pyrazine N-oxide and a hydroxypyrazine. It is a conjugate acid of a pulcherriminate(2-).

SMILES: CC(C)Cc1c(O)[n+]([O-])c(CC(C)C)c(=O)n1O

SELFIES: [C][C][Branch1][C][C][C][C][=C][Branch1][C][O][N+1][Branch1][C][O-1][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=N][O]

InChI: InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,15,17H,5-6H2,1-4H3

Molecular Properties:
- Polar Surface Area: 89.5 Ų
- LogP: 0.5