5'-O-[(S)-Hydroxy{[(R)-Hydroxy(Phosphonomethyl)Phosphoryl]Oxy}Phosphoryl]Thymidine

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Properties Simple | Detailed

Formula C11H19N2O13P3
IUPAC Name [hydroxy-[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]methylphosphonic acid
Molecular Mass 480.195 g·mol−1
Heat of Formation -3190.7 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 461.92 Å 3
Surface Area 380.83 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy 1.77 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-thymidylic acid, monoanhydride with (phosphonomethyl)phosphonic acid
  • [[[(2r,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid
  • [hydroxy-[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methoxy]phosphoryl]oxyphosphoryl]methylphosphonic acid
  • [hydroxy-[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-phosphoryl]methylphosphonic acid
  • [hydroxy-[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]methylphosphonic acid
  • beta,gamma-methylenedeoxythymidine 5'-triphosphate
  • phosphomethyl phosphonic acid deoxythymidylate ester
  • thymidine 5'-monophosphate, monoanhydride with (phosphonomethyl)phosphonic acid
  • tte
CAS Number(s)
  • 59957-94-7
InChIKey HEDAITKJNKXWIZ-DJLDLDEBSA-N
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