3-[(Phosphonomethyl)Sulfanyl]Propyl (6R)-3-Deoxy-6-[(1R)-1,2-Dihydroxyethyl]-2-Thio-α-L-Erythro-Hex-2-Ulopyranosidonic Acid

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Properties Simple | Detailed

Formula C12H23O10PS2
IUPAC Name (2r,4r,5r,6r)-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[3-(phosphonomethylsulfanyl)propylsulfanyl]tetrahydropyran-2-carboxylic acid
Molecular Mass 422.409 g·mol−1
Heat of Formation -2124.9 ± 16.7 kJ·mol−1
Dipole Moment 2.73 ± 1.08 D
Volume 456.28 Å 3
Surface Area 379.98 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4r,5r,6r)-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[3-(phosphonomethylsulfanyl)propylsulfanyl]oxane-2-carboxylic acid
  • (2r,4r,5r,6r)-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[3-(phosphonomethylsulfanyl)propylsulfanyl]tetrahydropyran-2-carboxylic acid
  • (2r,4r,5r,6r)-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[3-(phosphonomethylthio)propylthio]-2-tetrahydropyrancarboxylic acid
  • (2r,4r,5r,6r)-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[3-(phosphonomethylthio)propylthio]tetrahydropyran-2-carboxylic acid
  • 3-deoxy-beta-manno-2-octulosonic acid thioglycoside
  • beta-kdo thioglycoside
CAS Number(s)
  • 131853-21-9
InChIKey AYIOJQCPSDUSRV-SANCVJEGSA-N
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