Molecule ID: 102054781

IUPAC Name: 1,3-dihydroxypropan-2-yl [(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] hydrogen phosphate

Description: The molecule is a methyl glycoside that consists of methyl 3-(2-glycerylphospho)-beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. The core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen functionalized with a phosphoglycerol side chain. It is a beta-D-galactoside, a disaccharide derivative and a methyl glycoside.

SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP(=O)(O)OC(CO)CO)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C16H31O15P/c1-6-9(20)11(22)12(23)15(27-6)29-14-13(10(21)8(5-19)28-16(14)26-2)31-32(24,25)30-7(3-17)4-18/h6-23H,3-5H2,1-2H3,(H,24,25)/t6-,8+,9-,10-,11+,12+,13-,14+,15-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 234.0 Ų
- LogP: -5.0