(2R,3R,4R,5S,6R)-3-Acetamido-2-{[{[{[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}-5-Hydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-4-Yl (3R)-3-Hydroxydecanoate

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Properties Simple | Detailed

Formula C27H45N3O19P2
IUPAC Name [(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (3r)-3-hydroxydecanoate
Molecular Mass 777.602 g·mol−1
Heat of Formation -4275.1 ± 16.7 kJ·mol−1
Dipole Moment 7.30 ± 1.08 D
Volume 848.1 Å 3
Surface Area 667.4 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -1.46 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-3-hydroxycapric acid [(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-methylol-tetrahydropyran-4-yl] ester
  • (3r)-3-hydroxydecanoic acid [(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)-4-tetrahydropyranyl] ester
  • [(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (3r)-3-hydroxydecanoate
  • [(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (3r)-3-hydroxydecanoate
  • u21
InChIKey MQPZMQHQQMJGDE-MCDYFTFASA-N
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