Molecule ID: 446013

IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate

Description: The molecule is a flavin adenine dinucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of 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)c1nc(O)nc(O)c1N2

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][=C][Ring1][Branch2][N][Ring2][Branch1][C]

InChI: InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 356.0 Ų
- LogP: -4.8