Molecule ID: 46931143

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

Description: The molecule is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has a role as a cofactor. It is a conjugate base of a 6-hydroxy-FAD.

SMILES: Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c3nc([O-])nc([O-])c3nc-2c(=O)c1C

SELFIES: [C][C][C][=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-1][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-1][=N][C][Branch1][C][O-1][=C][Ring1][Branch2][N][=C][Ring2][Ring2][#C][C][=Branch1][C][=O][C][=Ring2][Branch1][Ring2][C]

InChI: InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H2,33,34,43,44)/p-3/t12-,13+,14+,19-,20+,21+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 385.0 Ų
- LogP: -5.6