5'-O-[4-(Fluorosulfonyl)Benzoyl]Adenosine

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Properties Simple | Detailed

Formula C17H16FN5O7S
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 4-fluorosulfonylbenzoate
Molecular Mass 453.402 g·mol−1
Heat of Formation -996.6 ± 16.7 kJ·mol−1
Dipole Moment 4.50 ± 1.08 D
Volume 463.14 Å 3
Surface Area 409.94 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.62 ± eV
Point Group Symmetry C1
Synonyms
  • 4-fluorosulfonylbenzoic acid [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl ester
  • 4-fluorosulfonylbenzoic acid [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester
  • 5'-(sulfonylbenzoyl)adenosine
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 4-fluorosulfonylbenzoate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 4-fluorosulfonylbenzoate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate
  • [(3s,2r,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-(fluorosulfonyl)benzoate
CAS Number(s)
  • 57454-44-1
InChIKey AQZGKOBMIMVGMG-XNIJJKJLSA-N
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