7H-Purin-6-Yl 1-Thio-β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C11H12N4O6S
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-purin-7-ium-6-ylium-6-ylsulfanyl-tetrahydropyran-2-carboxylic acid
Molecular Mass 328.301 g·mol−1
Heat of Formation -752.7 ± 16.7 kJ·mol−1
Dipole Moment 5.42 ± 1.08 D
Volume 335.97 Å 3
Surface Area 292.18 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -1.24 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(7h-purin-6-ylsulfanyl)oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(7h-purin-6-ylsulfanyl)tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(7h-purin-6-ylthio)-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(7h-purin-6-ylthio)tetrahydropyran-2-carboxylic acid
  • ammonium 7h-purin-6-yl 1-thio-beta-glucopyranosiduronate
  • beta-d-glucopyranosiduronic acid, 1h-purin-6-yl 1-thio-
  • purin-6-yl 1-thio-beta-glucopyranosiduronic acid
CAS Number(s)
  • 63425-02-5
InChIKey GEEUITSLAJGZSK-DEGUGSHBSA-N
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