Methyl 2-O-[(Benzyloxy)(Hydroxy)Phosphoryl]-3-Deoxy-3-[(4-Methylbenzoyl)Amino]-1-Thio-β-D-Galactopyranoside

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Properties Simple | Detailed

Formula C22H28NO8PS
IUPAC Name benzyl [(2s,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-4-[(4-methylbenzoyl)amino]-2-methylsulfanyl-tetrahydropyran-3-yl] hydrogen phosphate
Molecular Mass 497.498 g·mol−1
Heat of Formation -1555.4 ± 16.7 kJ·mol−1
Dipole Moment 2.33 ± 1.08 D
Volume 559.23 Å 3
Surface Area 474.77 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-4-[(4-methylbenzoyl)amino]-2-methylsulfanyl-tetrahydropyran-3-yl] phenylmethyl hydrogen phosphate
  • [(2s,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-4-[(4-methylbenzoyl)amino]-2-methylsulfanyloxan-3-yl] phenylmethyl hydrogen phosphate
  • [(2s,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-4-[(4-methylphenyl)carbonylamino]-2-methylsulfanyl-oxan-3-yl] phenylmethyl hydrogen phosphate
  • [(2s,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-4-[[(4-methylphenyl)-oxomethyl]amino]-2-(methylthio)-3-tetrahydropyranyl] phenylmethyl hydrogen phosphate
  • benzyl [(2s,3r,4s,5r,6r)-5-hydroxy-4-[(4-methylbenzoyl)amino]-6-methylol-2-(methylthio)tetrahydropyran-3-yl] hydrogen phosphate
InChIKey IDAWZVIHHBVHNS-QWPXSNKBSA-N
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