3'-O-Acetylthymidine 5'-(Trihydrogen Diphosphate)

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Properties Simple | Detailed

Formula C12H18N2O12P2
IUPAC Name [(2r,3s,5r)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] acetate
Molecular Mass 444.225 g·mol−1
Heat of Formation -2791.0 ± 16.7 kJ·mol−1
Dipole Moment 5.95 ± 1.08 D
Volume 444.21 Å 3
Surface Area 390.25 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy -1.30 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-o-acetylthymidine-5'-diphosphate
  • [(2r,3s,5r)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl] ethanoate
  • [(2r,3s,5r)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] acetate
  • acetic acid [(2r,3s,5r)-2-[(hydroxy-phosphonooxyphosphoryl)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-phosphonooxy-phosphoryl)oxymethyl]tetrahydrofuran-3-yl] ester
  • aty
InChIKey UWSIAAWKEICIJY-IVZWLZJFSA-N
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