Molecule ID: 71627253

IUPAC Name: (2S,3R)-2-amino-3-[[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl]oxybutanoic acid

Description: The molecule is a L-threonine derivative that is L-threonine attached via its side-chain to FMN via a phosphate linkage. It is a flavin mononucleotide, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a FMN.

SMILES: Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[C@H](C)[C@H](N)C(=O)O)c2cc1C

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

InChI: InChI=1S/C21H28N5O11P/c1-8-4-11-12(5-9(8)2)26(18-16(23-11)19(30)25-21(33)24-18)6-13(27)17(29)14(28)7-36-38(34,35)37-10(3)15(22)20(31)32/h4-5,10,13-15,17,27-29H,6-7,22H2,1-3H3,(H,31,32)(H,34,35)(H,25,30,33)/t10-,13+,14-,15+,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 254.0 Ų
- LogP: -5.2