Molecule ID: 46174770

IUPAC Name: 7-methyl-8-(methylamino)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

Description: The molecule is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by a methylamino group. It is an aromatic amine, a benzopteridine, a tetrol and a secondary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-demethyl-8-(methylamino)riboflavin(1-).

SMILES: CNc1cc2c(cc1C)nc1c(O)nc(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)CO

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

InChI: InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/t11-,12+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: -1.8