4-Isothiocyanatophenyl 6-O-Phosphono-α-D-Mannopyranoside

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Properties Simple | Detailed

Formula C13H16NO9PS
IUPAC Name [(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(4-isothiocyanatophenoxy)tetrahydropyran-2-yl]methyl dihydrogen phosphate
Molecular Mass 393.306 g·mol−1
Heat of Formation -1706.9 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 404.57 Å 3
Surface Area 325.86 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
Synonyms
  • 4-isothiocyanatophenyl-6-phospho alpha-d-mannopyranoside
  • 4-itcppm
  • [(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(4-isothiocyanatophenoxy)-2-tetrahydropyranyl]methyl dihydrogen phosphate
  • [(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(4-isothiocyanatophenoxy)tetrahydropyran-2-yl]methyl dihydrogen phosphate
  • alpha-d-mannopyranoside, 4-isothiocyanatophenyl, 6-(dihydrogen phosphate)
CAS Number(s)
  • 74141-15-4
InChIKey JFSIORWKDATPCG-BNDIWNMDSA-N
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