Molecule ID: 72715850

IUPAC Name: N-[(2R,3R,4R,5R,6R)-4-[(2S,3S,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(methoxymethyl)oxan-3-yl]acetamide

Description: The molecule is an amino disaccharide consisting of N-acetyl-6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.

SMILES: COC[C@H]1O[C@@H](OC)[C@H](N=C(C)O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O

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

InChI: InChI=1S/C16H29NO9/c1-7-9(19)5-10(20)15(24-7)26-14-12(17-8(2)18)16(23-4)25-11(6-22-3)13(14)21/h7,9-16,19-21H,5-6H2,1-4H3,(H,17,18)/t7-,9+,10+,11-,12-,13+,14-,15+,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: -2.2