Molecule ID: 146170796

IUPAC Name: 6-methyl-8-[(2S,3R)-2,3,5-trihydroxypentyl]pteridine-2,4-dione

Description: The molecule is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl 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 derives from a lumazine and a ribitol.

SMILES: Cc1cn(C[C@H](O)[C@H](O)CCO)c2nc(=O)nc(O)c-2n1

SELFIES: [C][C][=C][N][Branch1][=N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][O][C][=N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2]

InChI: InChI=1S/C12H16N4O5/c1-6-4-16(5-8(19)7(18)2-3-17)10-9(13-6)11(20)15-12(21)14-10/h4,7-8,17-19H,2-3,5H2,1H3,(H,15,20,21)/t7-,8+/m1/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: -2.1