Molecule ID: 146170782

IUPAC Name: 8-(4-hydroxybutyl)-6-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 6; 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: Cc1cn(CCCCO)c2nc(=O)nc(O)c-2n1

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

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

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