Molecule ID: 146170797

IUPAC Name: 8-(2-hydroxyethyl)-6-methylpteridine-2,4-dione

Description: The molecule is a pteridine that is lumazine substituted with a 2-hydroxyethyl 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 has a role as an epitope. It derives from a lumazine.

SMILES: Cc1cn(CCO)c2nc(=O)nc(O)c-2n1

SELFIES: [C][C][=C][N][Branch1][Ring2][C][C][O][C][=N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2][=N][Ring1][#C]

InChI: InChI=1S/C9H10N4O3/c1-5-4-13(2-3-14)7-6(10-5)8(15)12-9(16)11-7/h4,14H,2-3H2,1H3,(H,12,15,16)

Molecular Properties:
- Polar Surface Area: 94.4 Ų
- LogP: -1.2