5'-S-Isobutyl-5'-Thioinosine

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Properties Simple | Detailed

Formula C14H27N4O4S+
IUPAC Name 9-[(2r,3r,4s,5s)-3,4-dihydroxy-5-(isobutylsulfanylmethyl)tetrahydrofuran-2-yl]-3,8-dihydro-2h-purine-1,2,4,5,7,8-hexaid-6-one
Molecular Mass 347.454 g·mol−1
Heat of Formation -496.8 ± 16.7 kJ·mol−1
Dipole Moment 11.75 ± 1.08 D
Volume 388.83 Å 3
Surface Area 323.73 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-deoxy-5'-isobutylthioinosine
  • 5'-dibti
  • 5'-isobutylthioinosine
  • 9-[(2r,3r,4s,5s)-3,4-dihydroxy-5-(2-methylpropylsulfanylmethyl)oxolan-2-yl]-3h-purin-6-one
  • 9-[(2r,3r,4s,5s)-3,4-dihydroxy-5-(isobutylsulfanylmethyl)tetrahydrofuran-2-yl]-3h-purin-6-one
  • 9-[(2r,3r,4s,5s)-3,4-dihydroxy-5-[(isobutylthio)methyl]-2-tetrahydrofuranyl]-3h-purin-6-one
  • 9-[(2r,3r,4s,5s)-3,4-dihydroxy-5-[(isobutylthio)methyl]tetrahydrofuran-2-yl]-3h-purin-6-one
CAS Number(s)
  • 67739-76-8
InChIKey CMFIWMWBTZQTQH-IDTAVKCVSA-N
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