(2S,3R,4R,5R,6R)-3-Acetamido-4-Hydroxy-6-(Hydroxymethyl)-5-(Sulfooxy)Tetrahydro-2H-Pyran-2-Yl [(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C17H27N3O20P2S
IUPAC Name [(2s,3r,4r,5r,6r)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-2-yl] [[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
Molecular Mass 687.417 g·mol−1
Heat of Formation -4227.2 ± 16.7 kJ·mol−1
Dipole Moment 3.40 ± 1.08 D
Volume 657.64 Å 3
Surface Area 463.65 Å 2
HOMO Energy -9.64 ± 0.55 eV
LUMO Energy -1.62 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3r,4r,5r,6r)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-2-tetrahydropyranyl] [[(2r,3s,4r,5r)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • [(2s,3r,4r,5r,6r)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-oxan-2-yl] [[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2s,3r,4r,5r,6r)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-2-yl] [[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2s,3r,4r,5r,6r)-3-acetamido-4-hydroxy-6-methylol-5-sulfoxy-tetrahydropyran-2-yl] [[(2r,3s,4r,5r)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
InChIKey ITVFJXYJMFKBES-RYZJFGBDSA-N
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