4-[Butyl(Nitroso)Amino]Butyl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C14H26N2O8
IUPAC Name (2s,3s,4s,5r,6r)-6-[4-[butyl(nitroso)amino]butoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 350.365 g·mol−1
Heat of Formation -1347.2 ± 16.7 kJ·mol−1
Dipole Moment 2.83 ± 1.08 D
Volume 417.48 Å 3
Surface Area 381.88 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy 3.26 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-6-[4-(butyl-nitroso-amino)butoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[4-(butyl-nitroso-amino)butoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[4-(butyl-nitrosoamino)butoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-6-[4-(butyl-nitrosoamino)butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, 4-(butylnitrosoamino)butyl
  • n-nitrosobutyl-n-(4-hydroxybutyl)amine glucuronide
  • nbhba-4-g
CAS Number(s)
  • 79381-29-6
InChIKey VVDUKXBGFTUMPJ-BYNIDDHOSA-N
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