4-[Bis(2-Chloroethyl)Amino]Phenyl β-D-Glucopyranosiduronic Acid

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Formula C16H21Cl2NO7
IUPAC Name (2s,3s,4s,5r,6s)-6-[4-[bis(2-chloroethyl)amino]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 410.246 g·mol−1
Heat of Formation -1245.8 ± 16.7 kJ·mol−1
Dipole Moment 3.40 ± 1.08 D
Volume 447.51 Å 3
Surface Area 386.16 Å 2
HOMO Energy -8.54 ± 0.55 eV
LUMO Energy 0.00 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[4-[bis(2-chloroethyl)amino]phenoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[bis(2-chloroethyl)amino]phenoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[bis(2-chloroethyl)amino]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[bis(2-chloroethyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • 4-(bis(2-chloroethyl)amino)phenyl beta-d-glucopyranosiduronic acid
  • 4-(n,n-bis(2-chloroethyl)amino)phenyl o-beta-d-glucopyranosiduronic acid
  • aniline mustard glucuronide
  • beta-d-glucopyranosiduronic acid, 4-(bis(2-chloroethyl)amino)phenyl-
CAS Number(s)
  • 38099-65-9
InChIKey FKAKYXAWOQIXGQ-JHZZJYKESA-N
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Elements H C N O Cl