2-Deoxy-4-O-(4-Deoxy-2-O-Sulfonato-α-L-Threo-Hex-4-Enopyranuronosyl)-6-O-Sulfonato-2-(Sulfonatoamino)-α-D-Glucopyranose

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Properties Simple | Detailed

Formula C12H15NO19S3----
IUPAC Name (2r,3r,4s)-2-[(2r,3s,4r,5r,6s)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2h-pyran-6-carboxylate
Molecular Mass 573.438 g·mol−1
Heat of Formation -2875.9 ± 16.7 kJ·mol−1
Dipole Moment 6.30 ± 1.08 D
Volume 543.81 Å 3
Surface Area 441.22 Å 2
HOMO Energy -10.26 ± 0.55 eV
LUMO Energy -1.23 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,5r,6r)-6-[(2r,3s,4r,5r,6s)-4,6-dihydroxy-2-(sulfatomethyl)-5-(sulfonatoamino)tetrahydropyran-3-yl]oxy-4-hydroxy-5-sulfato-5,6-dihydro-4h-pyran-2-carboxylate
  • (4s,5r,6r)-6-[(2r,3s,4r,5r,6s)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-5-sulfonatooxy-5,6-dihydro-4h-pyran-2-carboxylate
  • (4s,5r,6r)-6-[[(2r,3s,4r,5r,6s)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)-3-tetrahydropyranyl]oxy]-4-hydroxy-5-sulfonatooxy-5,6-dihydro-4h-pyran-2-carboxylate
  • heparin disaccharide i-s
InChIKey LRPGJWKAYQRIAQ-GYBHJADLSA-J
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