Molecule ID: 146170799

IUPAC Name: 5-(2-oxopropylideneamino)-6-[[(2S,3R,4R)-2,3,4-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione

Description: The molecule is a nucleobase analogue that is uracil substituted with a (1,5-dideoxy-D-ribityl)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)nc1NC[C@H](O)[C@H](O)[C@@H](C)O

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@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C12H18N4O6/c1-5(17)3-13-8-10(15-12(22)16-11(8)21)14-4-7(19)9(20)6(2)18/h3,6-7,9,18-20H,4H2,1-2H3,(H3,14,15,16,21,22)/t6-,7+,9-/m1/s1

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: -2.0