3-(2-Cyanoethyl)Thymidine

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Formula C13H17N3O5
IUPAC Name 3-[3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]propanenitrile
Molecular Mass 295.291 g·mol−1
Heat of Formation -792.4 ± 16.7 kJ·mol−1
Dipole Moment 8.06 ± 1.08 D
Volume 342.54 Å 3
Surface Area 302.88 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-methyl-2,6-dioxo-1-pyrimidinyl]propanenitrile
  • 3-[3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]propanenitrile
  • 3-[3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propanenitrile
  • 3-[3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]propanenitrile
  • 3-[3-[(2r,4s,5r)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-2,6-diketo-5-methyl-pyrimidin-1-yl]propionitrile
  • thymidine, 3-(2-cyanoethyl)-
CAS Number(s)
  • 72718-33-3
InChIKey JQUAFYUNOCCDRA-HBNTYKKESA-N
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