9-{5-O-[4-(Bromomethyl)Benzoyl]-D-Ribofuranosyl}-9H-Purin-6-Amine

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Properties Simple | Detailed

Formula C18H18BrN5O5
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 4-(bromomethyl)benzoate
Molecular Mass 464.270 g·mol−1
Heat of Formation -508.8 ± 16.7 kJ·mol−1
Dipole Moment 4.69 ± 1.08 D
Volume 462.92 Å 3
Surface Area 400.81 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(bromomethyl)benzoic acid [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl ester
  • 4-(bromomethyl)benzoic acid [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 4-(bromomethyl)benzoate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 4-(bromomethyl)benzoate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-(bromomethyl)benzoate
InChIKey QZBYYFGXZFWZRN-LSCFUAHRSA-N
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Elements H C O Br N