Molecule ID: 146170789

IUPAC Name: 8-(4-hydroxybutyl)-7-methylpteridine-2,4-dione

Description: The molecule is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.

SMILES: Cc1cnc2c(O)nc(=O)nc-2n1CCCCO

SELFIES: [C][C][=C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Ring1][N][C][C][C][C][O]

InChI: InChI=1S/C11H14N4O3/c1-7-6-12-8-9(13-11(18)14-10(8)17)15(7)4-2-3-5-16/h6,16H,2-5H2,1H3,(H,14,17,18)

Molecular Properties:
- Polar Surface Area: 94.4 Ų
- LogP: -0.5