2-{[(4S,5R)-4-[(2-Acetamido-2-Deoxy-4-O-Sulfo-β-D-Glucopyranosyl)Oxy]-5-(Hydroxymethyl)-L-Prolyl]Amino}Ethanesulfonic Acid

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Properties Simple | Detailed

Formula C16H31N3O14S2
IUPAC Name [(2r,3s,4r,5r,6r)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2r,3s,5s)-2-(hydroxymethyl)-5-(2-sulfoethylcarbamoyl)pyrrolidin-3-yl]oxy-tetrahydropyran-3-yl] hydrogen sulfate
Molecular Mass 553.559 g·mol−1
Heat of Formation -2523.9 ± 16.7 kJ·mol−1
Dipole Moment 10.70 ± 1.08 D
Volume 583.96 Å 3
Surface Area 494.75 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(2s,4s,5r)-4-[(2r,3r,4r,5s,6r)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-oxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidin-2-yl]carbonylamino]ethanesulfonic acid
  • 2-[[(2s,4s,5r)-4-[(2r,3r,4r,5s,6r)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-2-yl]oxy-5-(hydroxymethyl)pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
  • 2-[[(2s,4s,5r)-4-[(2r,3r,4r,5s,6r)-3-acetamido-4-hydroxy-6-methylol-5-sulfoxy-tetrahydropyran-2-yl]oxy-5-methylol-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
  • 2-[[[(2s,4s,5r)-4-[[(2r,3r,4r,5s,6r)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-2-tetrahydropyranyl]oxy]-5-(hydroxymethyl)-2-pyrrolidinyl]-oxomethyl]amino]ethanesulfonic acid
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  • bul
InChIKey RPNZWZDLNYCCIG-HMMVDTEZSA-N
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