Molecule ID: 49867367

IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Description: The molecule is a nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. It is a nicotinamide dinucleotide and a secondary alpha-hydroxy ketone. It derives from a NADP zwitterion.

SMILES: N=C(O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1[C@@H](O)C(=O)COP(=O)(O)O

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

InChI: InChI=1S/C24H32N7O20P3/c25-20-14-22(28-7-27-20)31(8-29-14)24-19(37)17(35)13(50-24)6-48-54(44,45)51-53(42,43)47-5-12-16(34)18(36)23(49-12)30-2-1-9(10(3-30)21(26)38)15(33)11(32)4-46-52(39,40)41/h1-3,7-8,12-13,15-19,23-24,33-37H,4-6H2,(H7-,25,26,27,28,38,39,40,41,42,43,44,45)/t12-,13-,15-,16-,17-,18-,19-,23-,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 425.0 Ų
- LogP: -8.7