Molecule ID: 145946112

IUPAC Name: 6-methyl-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione

Description: The molecule is a nucleobase analogue that is uracil substituted with a methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; 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 is a nucleobase analogue and a pyrimidone. It derives from a uracil.

SMILES: CC(=O)/C=C/c1c(C)nc(O)nc1O

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

InChI: InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+

Molecular Properties:
- Polar Surface Area: 75.3 Ų
- LogP: -0.5