Molecule ID: 70679253

IUPAC Name: 6-(hydroxymethyl)-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-6,7-dihydropteridine-2,4-dione

Description: The molecule is the pteridine that is lumazine reduced across the C-6,C-7-double bond and substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. It derives from a ribitol and a lumazine.

SMILES: O=C1N=C(O)C2=NC(CO)CN(C[C@H](O)[C@H](O)[C@H](O)CO)C2=N1

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

InChI: InChI=1S/C12H18N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h5-7,9,17-21H,1-4H2,(H,15,22,23)/t5?,6-,7+,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: -4.3