Molecule ID: 145944425

IUPAC Name: 2-aminoethyl [(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-(6-sulfanylhexoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen phosphate

Description: The molecule is a linear pentasaccharide derivative consisting of an alpha-D-mannose residue, a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two further alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a glycoside and a pentasaccharide derivative.

SMILES: NCCOP(=O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@H](OCCCCCCS)O[C@@H]4CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C38H71N2O28PS/c39-5-7-59-69(55,56)60-13-18-23(47)28(52)33(67-35-29(53)25(49)20(44)14(9-41)61-35)38(65-18)68-32-27(51)21(45)15(10-42)62-37(32)58-12-17-22(46)26(50)30(54)36(64-17)66-31-16(11-43)63-34(19(40)24(31)48)57-6-3-1-2-4-8-70/h14-38,41-54,70H,1-13,39-40H2,(H,55,56)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37+,38-/m1/s1

Molecular Properties:
- Polar Surface Area: 484.0 Ų
- LogP: -12.4