Molecule ID: 146170780

IUPAC Name: 8-(5-hydroxypentyl)-7-methylpteridine-2,4-dione

Description: The molecule is a pteridine that is lumazine substituted with a 5-hydroxypentyl 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 and a ribitol.

SMILES: Cc1cnc2c(O)nc(=O)nc-2n1CCCCCO

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][C][O]

InChI: InChI=1S/C12H16N4O3/c1-8-7-13-9-10(14-12(19)15-11(9)18)16(8)5-3-2-4-6-17/h7,17H,2-6H2,1H3,(H,15,18,19)

Molecular Properties:
- Polar Surface Area: 94.4 Ų
- LogP: -0.1