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

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Properties Simple | Detailed

Formula C21H36N7O16P3S2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-4-[[3-[2-(disulfanyl)ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Molecular Mass 799.599 g·mol−1
Heat of Formation -3628.6 ± 16.7 kJ·mol−1
Dipole Moment 10.47 ± 1.08 D
Volume 831.44 Å 3
Surface Area 671.13 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy -1.14 ± 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-(2-disulfanylethylamino)-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-(2-disulfanylethylamino)-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-(2-disulfanylethylamino)-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-(2-disulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate
  • coa persulfide
  • coenzyme a persulfide
  • coenzyme a, s-mercapto-
  • cos
CAS Number(s)
  • 81918-99-2
InChIKey REVPHPVBPSIEKM-IBOSZNHHSA-N
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