1-Deoxy-1-[(2,2-Dihydroxyethyl)(Phosphonomethyl)Amino]-6-O-Phosphono-D-Mannitol

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Formula C9H23NO13P2
IUPAC Name [2,2-dihydroxyethyl-[(2r,3r,4r,5r)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid
Molecular Mass 415.225 g·mol−1
Heat of Formation -3075.5 ± 16.7 kJ·mol−1
Dipole Moment 4.29 ± 1.08 D
Volume 426.35 Å 3
Surface Area 331.52 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -0.53 ± eV
Point Group Symmetry C1
Synonyms
  • [2,2-dihydroxyethyl-[(2r,3r,4r,5r)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid
  • [2,2-dihydroxyethyl-[(2r,3r,4r,5r)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexyl]amino]methylphosphonic acid
  • pai
  • {[(2,2-dihydroxy-ethyl)-(2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl)-amino]-methyl}-phosphonic acid
InChIKey ATILYNKCRYHYEP-SQEXRHODSA-N
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