Molecule ID: 135563778

IUPAC Name: [[(2R,3S,4S)-5-(4a-hydroperoxy-7,8-dimethyl-2,4-dioxo-5H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Description: The molecule is a FADH2 analogue obtained by hydroperoxidation at the C4alpha-position; major species at pH 7.3. It is a flavin adenine dinucleotide and a hydroperoxide. It derives from a FADH2(2-).

SMILES: Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C1=NC(=O)N=C([O-])C1(O[O-])N2

SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Branch1][=C][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][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C][=N][C][=Branch1][C][=O][N][=C][Branch1][C][O-1][C][Ring1][Branch2][Branch1][Ring1][O][O-1][N][Ring2][Branch1][Ring2]

InChI: InChI=1S/C27H35N9O17P2/c1-10-3-12-13(4-11(10)2)35(24-27(34-12,52-44)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-54(45,46)53-55(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,33,42,43)/p-2/t14-,15+,16+,18-,19+,20+,23+,27?/m0/s1

Molecular Properties:
- Polar Surface Area: 391.0 Ų
- LogP: -5.2