(2S)-3-{[{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-Tris(Phosphonooxy)Cyclohexyl]Oxy}(Hydroxy)Phosphoryl]Oxy}-2-(1-Hydroxybutoxy)Propyl Butyrate

Molecule SVG Image

Properties Simple | Detailed

Formula C17H36O22P4
IUPAC Name [(2r)-3-[[(2s,3r,5s,6s)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexoxy]-hydroxy-phosphoryl]oxy-2-[(1s)-1-hydroxybutoxy]propyl] butanoate
Molecular Mass 716.350 g·mol−1
Heat of Formation -5491.8 ± 16.7 kJ·mol−1
Dipole Moment 5.11 ± 1.08 D
Volume 715.32 Å 3
Surface Area 548.44 Å 2
HOMO Energy -9.64 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
InChIKey JPQZDANYJXWKKH-XKUBOQIMSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements P C O H