Molecule ID: 146170793

IUPAC Name: 7-methyl-8-[(2S,3R,4R)-2,3,4-trihydroxypentyl]pteridine-2,4-dione

Description: The molecule is a pteridine that is lumazine substituted with a 1,5-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; 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: Cc1cnc2c(O)nc(=O)nc-2n1C[C@H](O)[C@H](O)[C@@H](C)O

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

InChI: InChI=1S/C12H16N4O5/c1-5-3-13-8-10(14-12(21)15-11(8)20)16(5)4-7(18)9(19)6(2)17/h3,6-7,9,17-19H,4H2,1-2H3,(H,15,20,21)/t6-,7+,9-/m1/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: -2.0