Molecule ID: 49792053

IUPAC Name: (2R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-4-phosphonooxyoxane-2-carboxylic acid

Description: The molecule is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.

SMILES: C=CCO[C@@H]1O[C@H](CO[C@]2(C(=O)O)C[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@H](O)[C@H]1N=C(C)O

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

InChI: InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)15(26)13(24)11(34-17)7-33-19(18(27)28)5-10(36-37(29,30)31)14(25)16(35-19)9(23)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 271.0 Ų
- LogP: -4.9