Molecule ID: 146170792

IUPAC Name: 8-[(3S,4R)-3,4-dihydroxyhexyl]-7-methylpteridine-2,4-dione

Description: The molecule is a pteridine that is lumazine substituted with a 1,2-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: CC[C@@H](O)[C@@H](O)CCn1c(C)cnc2c(O)nc(=O)nc1-2

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

InChI: InChI=1S/C13H18N4O4/c1-3-8(18)9(19)4-5-17-7(2)6-14-10-11(17)15-13(21)16-12(10)20/h6,8-9,18-19H,3-5H2,1-2H3,(H,16,20,21)/t8-,9+/m1/s1

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: -0.5