(4S,5R,6R,7R,8R)-5-Acetamido-9-{[(3',6'-Dihydroxy-3-Oxo-3H-Spiro[2-Benzofuran-1,9'-Xanthen]-5-Yl)Carbamothioyl]Amino}-4,6,7,8-Tetrahydroxy-2-Oxononanoic Acid

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Properties Simple | Detailed

Formula C32H31N3O13S
IUPAC Name (4s,5r,6r,7r,8r)-5-acetylazanidyl-9-(3,6-dioxido-3'-oxo-spiro[1,2,4,5,7,8-hexahydroxanthene-1,2,4,5,7,8-hexaide-9,1'-4,6-dihydroisobenzofuran-4,6-diide]-5'-yl)azanidylcarbothioylazanidyl-4,6,7,8-tetraoxido-2-oxo-nonanoate
Molecular Mass 697.666 g·mol−1
Heat of Formation 2021.5 ± 16.7 kJ·mol−1
Dipole Moment 2.48 ± 1.08 D
Volume 745.46 Å 3
Surface Area 526.75 Å 2
Point Group Symmetry C1
Synonyms
  • (4s,5r,6r,7r,8r)-5-acetamido-9-[(3',6'-dihydroxy-3-keto-spiro[isobenzofuran-1,9'-xanthene]-5-yl)thiocarbamoylamino]-4,6,7,8-tetrahydroxy-2-keto-pelargonic acid
  • (4s,5r,6r,7r,8r)-5-acetamido-9-[(3',6'-dihydroxy-3-oxo-spiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4,6,7,8-tetrahydroxy-2-oxo-nonanoic acid
  • (4s,5r,6r,7r,8r)-5-acetamido-9-[(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4,6,7,8-tetrahydroxy-2-oxo-nonanoic acid
  • (4s,5r,6r,7r,8r)-5-acetamido-9-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4,6,7,8-tetrahydroxy-2-oxononanoic acid
  • (4s,5r,6r,7r,8r)-5-acetamido-9-[[[(3',6'-dihydroxy-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]yl)amino]-thioxomethyl]amino]-4,6,7,8-tetrahydroxy-2-oxononanoic acid
  • 3-fluoresceinyl-neuac
  • 5-acetamido-9-(3-fluoresceinylthioureido)-3,5,9-trideoxy-2-nonulosonsonic acid
CAS Number(s)
  • 118694-47-6
InChIKey GDIQTXRCPOSDOR-VXFCOHMTSA-N
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