N-(2-Chloroethyl)-N'-β-D-Glucopyranosyl-N-Nitrosourea

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Formula C9H16ClN3O7
IUPAC Name 1-(2-chloroethyl)-1-nitroso-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]urea
Molecular Mass 313.692 g·mol−1
Heat of Formation -1134.6 ± 16.7 kJ·mol−1
Dipole Moment 3.08 ± 1.08 D
Volume 331.69 Å 3
Surface Area 301.92 Å 2
HOMO Energy -10.62 ± 0.55 eV
LUMO Energy -0.99 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(2-chloroethyl)-1-nitroso-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]urea
  • 1-(2-chloroethyl)-1-nitroso-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]urea
  • 1-(2-chloroethyl)-1-nitroso-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]urea
InChIKey ZOBLZIKVIHJGRN-JAJWTYFOSA-N
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Elements H C N O Cl