2',3',5'-Tri-O-Acetyl-8-Bromoadenosine

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Properties Simple | Detailed

Formula C16H18BrN5O7
IUPAC Name [(2s,3s,4s,5s)-3,4-diacetoxy-5-(6-amino-8-bromo-purin-9-yl)tetrahydrofuran-2-yl]methyl acetate
Molecular Mass 472.247 g·mol−1
Heat of Formation -1021.4 ± 16.7 kJ·mol−1
Dipole Moment 4.58 ± 1.08 D
Volume 459.73 Å 3
Surface Area 371.63 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,4s,5s)-4-acetoxy-5-(acetoxymethyl)-2-(6-amino-8-bromo-purin-9-yl)tetrahydrofuran-3-yl] acetate
  • [(2s,3s,4s,5s)-4-acetyloxy-5-(acetyloxymethyl)-2-(6-amino-8-bromo-purin-9-yl)oxolan-3-yl] ethanoate
  • [(2s,3s,4s,5s)-4-acetyloxy-5-(acetyloxymethyl)-2-(6-amino-8-bromopurin-9-yl)oxolan-3-yl] acetate
  • acetic acid [(2s,3s,4s,5s)-4-acetoxy-5-(acetoxymethyl)-2-(6-amino-8-bromo-9-purinyl)-3-tetrahydrofuranyl] ester
  • acetic acid [(2s,3s,4s,5s)-4-acetoxy-5-(acetoxymethyl)-2-(6-amino-8-bromo-purin-9-yl)tetrahydrofuran-3-yl] ester
InChIKey HRCLVNMFELGYPE-OXUWNYNTSA-N
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Elements H C O Br N