Molecule ID: 123132016

IUPAC Name: (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[5-aminopentoxy(hydroxy)phosphoryl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxypropanoic acid

Description: The molecule is a synthetic disaccharide phosphate consisting of an alpha-D-GlcNAc-(1->3)-alpha-D-GlcNAc disaccharide linked glycosidically to O-2 of D-glyceric acid and connected to a 5-aminopentyl linker via a phospho group at O-6 of the reducing-end residue. Synthesized for immobilization on microarray surfaces and conjugation to carrier proteins as a potential vaccine candidate to protect from Clostridium difficile infections. It derives from a D-glyceric acid.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](COP(=O)(O)OCCCCCN)O[C@H](O[C@H](CO)C(=O)O)[C@@H]2N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C24H44N3O17P/c1-11(30)26-16-20(34)18(32)13(8-28)41-23(16)44-21-17(27-12(2)31)24(42-14(9-29)22(35)36)43-15(19(21)33)10-40-45(37,38)39-7-5-3-4-6-25/h13-21,23-24,28-29,32-34H,3-10,25H2,1-2H3,(H,26,30)(H,27,31)(H,35,36)(H,37,38)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,23-,24+/m1/s1

Molecular Properties:
- Polar Surface Area: 315.0 Ų
- LogP: -8.0