(4R,5R,6S,7R)-7-{[(2-Aminoethoxy)(Hydroxy)Phosphoryl]Oxy}-4,5,6,8-Tetrahydroxy-2-Oxooctanoic Acid

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Formula C10H20NO11P
IUPAC Name (4r,5r,6s,7r)-7-[2-aminoethoxy(hydroxy)phosphoryl]oxy-4,5,6,8-tetrahydroxy-2-oxo-octanoic acid
Molecular Mass 361.240 g·mol−1
Heat of Formation -2342.0 ± 16.7 kJ·mol−1
Dipole Moment 8.55 ± 1.08 D
Volume 384.67 Å 3
Surface Area 328.08 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5r,6s,7r)-7-(2-aminoethoxy-hydroxy-phosphoryl)oxy-4,5,6,8-tetrahydroxy-2-keto-caprylic acid
  • (4r,5r,6s,7r)-7-(2-aminoethoxy-hydroxy-phosphoryl)oxy-4,5,6,8-tetrahydroxy-2-oxo-octanoic acid
  • (4r,5r,6s,7r)-7-(2-aminoethoxy-hydroxyphosphoryl)oxy-4,5,6,8-tetrahydroxy-2-oxooctanoic acid
  • 3-deoxy-2-octulopyranosonate 7-(2-aminoethyl phosphate)
  • pe-kdo
CAS Number(s)
  • 129476-66-0
InChIKey GOOOTSNZZOCKOC-ZOQUXTDFSA-N
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