1-[2-Deoxy-5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Erythro-Pentofuranosyl]-4-Ethoxy-5-Methyl-2(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C12H21N2O14P3+
IUPAC Name [[(2r,3s,5r)-5-(4-ethoxy-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 510.221 g·mol−1
Heat of Formation -3449.5 ± 16.7 kJ·mol−1
Dipole Moment 5.99 ± 1.08 D
Volume 493.98 Å 3
Surface Area 380.98 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -1.67 ± eV
Point Group Symmetry C1
Synonyms
  • 2(1h)-pyrimidinone, 1-(2-deoxy-5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-erythro-pentofuranosyl)-4-ethoxy-5-methyl-
  • 4-et-ttp
  • [(2r,3s,5r)-5-(4-ethoxy-2-keto-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-ethoxy-5-methyl-2-oxo-1-pyrimidinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-ethoxy-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-ethoxy-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-ethoxy-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • o(4)-ethylthymidine 5'-triphosphate
CAS Number(s)
  • 96027-03-1
InChIKey BKPIEXSGCJRDDJ-IVZWLZJFSA-N
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