2-Bromo-9-[2-Deoxy-5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-α-D-Erythro-Pentofuranosyl]-9H-Purin-6-Amine

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Properties Simple | Detailed

Formula C10H15BrN5O12P3
IUPAC Name [[(2r,3s,5s)-5-(6-amino-2-bromo-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 570.078 g·mol−1
Heat of Formation -2892.7 ± 16.7 kJ·mol−1
Dipole Moment 4.55 ± 1.08 D
Volume 496.48 Å 3
Surface Area 377.1 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -1.50 ± eV
Point Group Symmetry C1
Synonyms
  • 2-bromo-2'-deoxyadenosine triphosphate
  • 2-bromo-datp
  • [(2r,3s,5s)-5-(6-amino-2-bromo-9-purinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5s)-5-(6-amino-2-bromo-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5s)-5-(6-amino-2-bromo-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5s)-5-(6-amino-2-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • adenosine, 5'-(tetrahydrogen triphosphate)- 2-bromo-2'-deoxy-
CAS Number(s)
  • 106867-29-2
InChIKey FLYRFEYNGPLUFC-JKUQZMGJSA-N
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Elements C H O N P Br