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

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Properties Simple | Detailed

Formula C21H36N7O17P3S
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphoryloxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-3-hydroxy-4-[[3-(2-hydroxysulfanylethylamino)-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Molecular Mass 783.534 g·mol−1
Heat of Formation -1291.3 ± 16.7 kJ·mol−1
Dipole Moment 12.70 ± 1.08 D
Volume 661.16 Å 3
Surface Area 461.58 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -3.23 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethanesulfenic acid
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-(2-hydroxysulfanylethylamino)-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-(2-hydroxysulfanylethylamino)-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-keto-4-[[3-keto-3-(2-sulfenoethylamino)propyl]amino]-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
  • oxidized coenzyme a
InChIKey HWMGJMKHOJKGLQ-IBOSZNHHSA-N
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