5'-Deoxy-5'-Isocyanothymidine

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Properties Simple | Detailed

Formula C11H14N3O4
IUPAC Name 1-[(2r,4s,5r)-4-hydroxy-5-(isocyanomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Molecular Mass 252.247 g·mol−1
Heat of Formation -526.1 ± 16.7 kJ·mol−1
Dipole Moment 3.97 ± 1.08 D
Volume 290.26 Å 3
Surface Area 257.45 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy 2.62 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(2r,4s,5r)-4-hydroxy-5-(isocyanomethyl)-2-tetrahydrofuranyl]-5-methylpyrimidine-2,4-dione
  • 1-[(2r,4s,5r)-4-hydroxy-5-(isocyanomethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
  • 1-[(2r,4s,5r)-4-hydroxy-5-(isocyanomethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
  • 1-[(2r,4s,5r)-4-hydroxy-5-(isocyanomethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone
  • 5'-isocyano-5'-deoxythymidine
  • 5'-isocyanot deriv.
  • thymidine, 5'-deoxy-5'-isocyano-
CAS Number(s)
  • 132101-22-5
InChIKey GBWQKYUVGHOFTL-DJLDLDEBSA-N
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