(1R,4S)-4-(2-Amino-6-Oxo-3,6-Dihydro-9H-Purin-9-Yl)-2-Cyclopenten-1-Yl Methyl α-D-Glucopyranosiduronate

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Properties Simple | Detailed

Formula C17H21N5O8
IUPAC Name [(1r,4s)-4-(2-amino-6-oxo-3h-purin-9-yl)cyclopent-2-en-1-yl] (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-carboxylate
Molecular Mass 423.377 g·mol−1
Heat of Formation -1084.1 ± 16.7 kJ·mol−1
Dipole Moment 14.15 ± 1.08 D
Volume 456.81 Å 3
Surface Area 371.93 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-methoxy-2-tetrahydropyrancarboxylic acid [(1r,4s)-4-(2-amino-6-oxo-3h-purin-9-yl)-1-cyclopent-2-enyl] ester
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-carboxylic acid [(1r,4s)-4-(2-amino-6-keto-3h-purin-9-yl)-1-cyclopent-2-enyl] ester
  • [(1r,4s)-4-(2-amino-6-oxo-3h-purin-9-yl)-1-cyclopent-2-enyl] (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-methoxy-oxane-2-carboxylate
  • [(1r,4s)-4-(2-amino-6-oxo-3h-purin-9-yl)-1-cyclopent-2-enyl] (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-carboxylate
  • [(1r,4s)-4-(2-amino-6-oxo-3h-purin-9-yl)-1-cyclopent-2-enyl] (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
  • beta-d-glucopyranosiduronic acid, (4-(2-amino-1,6-dihydro-6-oxo-9h-purin-9-yl)-2-cyclopenten-1-yl)methyl, (1s-cis)-
  • ca-o-gl
  • carbovir-5'-o-glucuronide
CAS Number(s)
  • 131956-47-3
InChIKey JJUQKQGYGMRGLQ-PGHQIFJOSA-N
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