[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]Methyl [(2R,3S,4R,5S)-5-(3-Carbamoylphenyl)-3,4-Dihydroxytetrahydrofuran-2-Yl]Methyl Dihydrogen Diphosphate (Non-Preferred Name)

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Properties Simple | Detailed

Formula C22H28N6O14P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5s)-5-(3-carbamoylphenyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 662.437 g·mol−1
Heat of Formation -2788.4 ± 16.7 kJ·mol−1
Dipole Moment 8.78 ± 1.08 D
Volume 684.49 Å 3
Surface Area 530.15 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -1.37 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5s)-5-(3-carbamoylphenyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5s)-5-(3-carbamoylphenyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2r,3s,4r,5s)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • [[(2r,3s,4r,5s)-5-(3-aminocarbonylphenyl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
  • adenosine 5'-(trihydrogen diphosphate), p'-5'-ester with 3-beta-d-ribofuranosylbenzamide
  • benzamide adenine nucleotide
CAS Number(s)
  • 156724-91-3
InChIKey HNKKJJHKTPALEK-RACQCECLSA-N
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