Molecule ID: 86583497

IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-aminopropyl hydrogen phosphate

Description: The molecule is an amino sugar phosphate that is 4-O-[4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(3-).

SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OCCCN)O[C@H](CO)[C@@H](OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O

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

InChI: InChI=1S/C27H51N4O25P3/c1-10(35)29-16-20(39)19(38)13(7-32)49-25(16)55-58(44,45)52-24-15(9-34)51-27(18(22(24)41)31-12(3)37)56-59(46,47)53-23-14(8-33)50-26(17(21(23)40)30-11(2)36)54-57(42,43)48-6-4-5-28/h13-27,32-34,38-41H,4-9,28H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)(H,42,43)(H,44,45)(H,46,47)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 450.0 Ų
- LogP: -12.5