(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(7H-Purin-6-Ylsulfanyl)Tetrahydro-2H-Pyran-2-Carboxamide

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Formula C11H13N5O5S
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-purin-7-ium-6-ylium-6-ylsulfanyl-tetrahydropyran-2-carboxamide
Molecular Mass 327.316 g·mol−1
Heat of Formation -599.6 ± 16.7 kJ·mol−1
Dipole Moment 11.38 ± 1.08 D
Volume 337.52 Å 3
Surface Area 292.03 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -1.16 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(7h-purin-6-ylsulfanyl)tetrahydropyran-2-carboxamide
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(7h-purin-6-ylthio)-2-tetrahydropyrancarboxamide
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(7h-purin-6-ylthio)tetrahydropyran-2-carboxamide
  • 1-deoxy-1-(6-thiopurinyl)-beta-glucopyranosiduronamide
  • 1-dtpgpu
  • beta-d-glucopyranosiduronamide, 1h-purin-6-yl 1-thio-
CAS Number(s)
  • 80798-22-7
InChIKey UXPQSTNGTAGTKO-DEGUGSHBSA-N
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