Molecule ID: 10255409

IUPAC Name: [(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] dihydrogen phosphate

Description: The molecule is an amino disaccharide (1,4'-bisphosphorylated glucosamine disaccharide) corresponding to the carbohydrate portion of E. coli J-5 lipid A. It is an amino disaccharide and an oligosaccharide phosphate.

SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C12H26N2O15P2/c13-5-8(17)7(16)4(27-12(5)29-31(22,23)24)2-25-11-6(14)9(18)10(3(1-15)26-11)28-30(19,20)21/h3-12,15-18H,1-2,13-14H2,(H2,19,20,21)(H2,22,23,24)/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 294.0 Ų
- LogP: -12.5