Molecule ID: 71627241

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

Description: The molecule is a disaccharide derivative comprising two N-acetyl-alpha-D-glucosamine residues linked (1->3), with a 6-aminopentylphospho group linked to each O-6 and with the anomeric carbon at the reducing end linked (1->2) to the O-2 of 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](COP(=O)(O)OCCCCCN)[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][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][C][O]

InChI: InChI=1S/C29H56N4O20P2/c1-16(35)32-21-25(39)23(37)19(14-48-54(42,43)46-11-7-3-5-9-30)51-28(21)53-26-22(33-17(2)36)29(50-18(13-34)27(40)41)52-20(24(26)38)15-49-55(44,45)47-12-8-4-6-10-31/h18-26,28-29,34,37-39H,3-15,30-31H2,1-2H3,(H,32,35)(H,33,36)(H,40,41)(H,42,43)(H,44,45)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 377.0 Ų
- LogP: -11.2