(2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-Amino-2-Carboxyethyl]-2,6-Diiodophenoxy}-2-Iodophenoxy)-3,4,5-Trihydroxytetrahydro-2H-Pyran-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C21H18I3NO10
IUPAC Name carbon dioxide; (2s,3s,4s,5r,6s)-6-[4-(2,6-diiodo-4-methanidyl-benzene-5-id-1-yl)oxy-2-iodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid; formonitrile
Molecular Mass 825.082 g·mol−1
Heat of Formation -1330.3 ± 16.7 kJ·mol−1
Dipole Moment 3.75 ± 1.08 D
Volume 622.15 Å 3
Surface Area 510.96 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -0.96 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[4-[4-[(2s)-2-amino-3-hydroxy-3-keto-propyl]-2,6-diiodo-phenoxy]-2-iodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[4-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]-2,6-diiodo-phenoxy]-2-iodo-phenoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[4-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]-2,6-diiodo-phenoxy]-2-iodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[4-[(2s)-2-amino-3-hydroxy-3-oxopropyl]-2,6-diiodophenoxy]-2-iodophenoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[4-[(2s)-2-amino-3-hydroxy-3-oxopropyl]-2,6-diiodophenoxy]-2-iodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, 4-(4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy)-2-iodophenyl, (s)-
  • t3g
  • triiodothyronine glucuronide
CAS Number(s)
  • 29919-72-0
  • 30329-14-7
InChIKey YYFGGGCINNGOLE-ZDXOGFQLSA-N
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