Molecule ID: 145946120

IUPAC Name: 6-(4-hydroxybutylamino)-5-(2-oxopropylideneamino)-1H-pyrimidine-2,4-dione

Description: The molecule is a nucleobase analogue that is uracil substituted with a (4-hydroxybutyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino 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 pyrimidone and a nucleobase analogue. It derives from a uracil.

SMILES: CC(=O)C=Nc1c(O)nc(O)nc1NCCCCO

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

InChI: InChI=1S/C11H16N4O4/c1-7(17)6-13-8-9(12-4-2-3-5-16)14-11(19)15-10(8)18/h6,16H,2-5H2,1H3,(H3,12,14,15,18,19)

Molecular Properties:
- Polar Surface Area: 120.0 Ų
- LogP: -1.0