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

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Properties Simple | Detailed

Formula C13H21N2O14P3
IUPAC Name [hydroxy-[[(2r,3s,5r)-3-hydroxy-5-[5-methyl-4-[(1r)-1-methylethoxy]-2-oxo-pyrimidin-3-ium-1-yl]tetrahydrofuran-2-yl]methoxy]phosphoryl] (3-oxo-1,2,3λ5-dioxaphosphiran-3-yl) phosphate
Molecular Mass 522.232 g·mol−1
Heat of Formation -3491.4 ± 16.7 kJ·mol−1
Dipole Moment 8.80 ± 1.08 D
Volume 515.67 Å 3
Surface Area 440.73 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
Synonyms
  • 2(1h)-pyrimidinone, 1-(2-(deoxy-5-o-(hydroxy((hydroxyphosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-erythro-pentofuranosyl)-5-methyl-4-(1-methylethoxy)-
  • 4-ip-ttp
  • [(2r,3s,5r)-3-hydroxy-5-(4-isopropoxy-2-keto-5-methyl-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(4-isopropoxy-5-methyl-2-oxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(4-isopropoxy-5-methyl-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2-oxo-4-propan-2-yloxy-pyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2-oxo-4-propan-2-yloxypyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • o(4)-isopropylthymidine 5'-phosphate
CAS Number(s)
  • 100515-08-0
InChIKey JFBLFQYPGSJNIC-HBNTYKKESA-N
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