[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl (3R)-3-Hydroxy-2,2-Dimethyl-4-Oxo-4-({3-Oxo-3-[(2-Sulfanylethyl)Amino]Propyl}Amino)Butyl Dihydrogen Diphosphate (Non-Preferred Name)

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Properties Simple | Detailed

Formula C21H35N7O13P2S
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Molecular Mass 687.554 g·mol−1
Heat of Formation -2817.5 ± 16.7 kJ·mol−1
Dipole Moment 4.69 ± 1.08 D
Volume 741.22 Å 3
Surface Area 572.61 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -1.53 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-dephospho-coa
  • 3-dephospho-coa
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
  • adenosine 5'-{3-[(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
  • cod
  • coenzyme a, 3'-o-dephosphono-
  • dephospho coa
  • dephospho coenzyme a
CAS Number(s)
  • 13006-83-2
InChIKey KDTSHFARGAKYJN-IBOSZNHHSA-N
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