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

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Properties Simple | Detailed

Formula C18H22N2O12P2++
IUPAC Name [(2r,3s,5r)-2-[[hydroxy-[hydroxy(phenoxy)phosphoryl]oxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] acetate
Molecular Mass 520.321 g·mol−1
Heat of Formation -2695.1 ± 16.7 kJ·mol−1
Dipole Moment 6.52 ± 1.08 D
Volume 536.67 Å 3
Surface Area 415.19 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy 1.57 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-o-acetylthymidine-(5' diphosphate phenyl ester)
  • [(2r,3s,5r)-2-[[hydroxy-(hydroxy-(phenoxy)phosphoryl)oxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl] ethanoate
  • [(2r,3s,5r)-2-[[hydroxy-(hydroxy-(phenoxy)phosphoryl)oxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] acetate
  • acetic acid [(2r,3s,5r)-2-[[hydroxy-(hydroxy-(phenoxy)phosphoryl)oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-tetrahydrofuranyl] ester
  • acetic acid [(2r,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2-[[hydroxy-(hydroxy-(phenoxy)phosphoryl)oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] ester
  • tpe
InChIKey FBXZTUIVKSOQAY-ARFHVFGLSA-N
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