3'-{[(2-Chloroethyl)(Nitroso)Carbamoyl]Amino}-3'-Deoxythymidine

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Properties Simple | Detailed

Formula C13H18ClN5O6
IUPAC Name 1-(2-chloroethyl)-3-[(2s,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]-1-nitroso-urea
Molecular Mass 375.765 g·mol−1
Heat of Formation -895.2 ± 16.7 kJ·mol−1
Dipole Moment 4.38 ± 1.08 D
Volume 405.01 Å 3
Surface Area 362.55 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy -0.96 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(2-chloroethyl)-3-[(2s,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-tetrahydrofuranyl]-1-nitrosourea
  • 1-(2-chloroethyl)-3-[(2s,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl]-1-nitroso-urea
  • 1-(2-chloroethyl)-3-[(2s,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]-1-nitroso-urea
  • 1-(2-chloroethyl)-3-[(2s,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]-1-nitroso-urea
  • 3'-(3-(2-chloroethyl)-3-nitrosourea)-3'-deoxythymidine
  • 3'-ctnu
  • thymidine, 3'-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-3'-deoxy-
CAS Number(s)
  • 65174-26-7
InChIKey VFSVPIANOGHWHL-IVZWLZJFSA-N
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Elements H C N O Cl