9H-Purine-6-Thiol, 9-(6-Deoxy-.β.-D-Allofuranosyl)-

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Properties Simple | Detailed

Formula C11H21N4O4S+
IUPAC Name 9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-[(1r)-1-hydroxyethyl]tetrahydrofuran-2-yl]-3,8-dihydro-2h-purine-1,2,4,5,7,8-hexaide-6-thione
Molecular Mass 305.374 g·mol−1
Heat of Formation -403.3 ± 16.7 kJ·mol−1
Dipole Moment 13.04 ± 1.08 D
Volume 323.13 Å 3
Surface Area 284.14 Å 2
HOMO Energy -7.97 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • 6h-purine-6-thione, 9-(6-deoxy-beta-d-allofuranosyl)-1,9-dihydro-
  • 9-(6'-deoxy-beta-d-allofuranosyl)-6-thiopurine
  • 9-dafp
  • 9h-purine-6-thiol, 9-(6-deoxy-beta-d-allofuranosyl)-
InChIKey LMTPULIBTJWSQT-RWONEVQGSA-N
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