[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]Methyl (3R)-4-{[3-(Ethylamino)-3-Oxopropyl]Amino}-3-Hydroxy-2,2-Dimethyl-4-Oxobutyl Dihydrogen Diphosphate (Non-Preferred Name)

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Properties Simple | Detailed

Formula C21H36N7O16P3
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphoryloxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-4-[[3-(ethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Molecular Mass 735.469 g·mol−1
Heat of Formation -1078.5 ± 16.7 kJ·mol−1
Dipole Moment 5.00 ± 1.08 D
Volume 664.24 Å 3
Surface Area 486.84 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -3.30 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl [[(3r)-4-[(3-ethylamino-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [[(3r)-4-[(3-ethylamino-3-oxo-propyl)amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [[(3r)-4-[(3-ethylamino-3-keto-propyl)amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [[(3r)-4-[(3-ethylamino-3-oxo-propyl)amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate
  • adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), 5'-mono(4-((3-(ethylamino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-3-oxobutyl) ester, (r)-
  • coenzyme a, desulfo
  • dca
  • desulfo-coa
  • desulfo-coenzyme a
CAS Number(s)
  • 5863-40-1
InChIKey ILWZMFJBPIYQKW-IBOSZNHHSA-N
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