1-[2-Amino-2-Deoxy-5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Ribofuranosyl]-2-Thioxo-2,3-Dihydro-4(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C9H16N3O13P3S
IUPAC Name [[(2r,3s,4r,5r)-4-amino-3-hydroxy-5-(4-oxo-2-thioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 499.222 g·mol−1
Heat of Formation -3181.5 ± 16.7 kJ·mol−1
Dipole Moment 2.21 ± 1.08 D
Volume 465.2 Å 3
Surface Area 368.71 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -1.61 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-4-amino-3-hydroxy-5-(4-keto-2-thioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-4-amino-3-hydroxy-5-(4-oxo-2-sulfanylidene-pyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-4-amino-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-4-amino-3-hydroxy-5-(4-oxo-2-thioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-4-amino-3-hydroxy-5-(4-oxo-2-thioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
InChIKey UWTUUIWWVPWHAA-XVFCMESISA-N
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