2-(2-Methyl-4-Oxo-3(4H)-Quinazolinyl)Benzyl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C22H22N2O8
IUPAC Name (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[2-(2-methyl-4-oxo-7h-quinazolin-1-ium-4a,7-diid-3-yl)phenyl]methoxy]tetrahydropyran-2-carboxylic acid
Molecular Mass 442.419 g·mol−1
Heat of Formation -1165.6 ± 16.7 kJ·mol−1
Dipole Moment 2.33 ± 1.08 D
Volume 493.52 Å 3
Surface Area 411.44 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy 2.27 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-keto-2-methyl-quinazolin-3-yl)benzyl]oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[2-(2-methyl-4-oxo-3-quinazolinyl)phenyl]methoxy]-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[2-(2-methyl-4-oxo-quinazolin-3-yl)phenyl]methoxy]oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[2-(2-methyl-4-oxo-quinazolin-3-yl)phenyl]methoxy]tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[2-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methoxy]oxane-2-carboxylic acid
  • 2'-hydroxymethylmethaqualone glucuronide
  • beta-d-glucopyranosiduronic acid, (2-(2-methyl-4-oxo-3(4h)-quinazolinyl)phenyl)methyl
CAS Number(s)
  • 53551-53-4
InChIKey WBHLKSPUFNHOSS-KSSXRGRSSA-N
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