[(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-[(4-Hydroxybenzyl)Sulfanyl]Ethyl}Amino)-3-Oxopropyl]Amino}-2,2-Dimethyl-4-Oxobutyl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C28H42N7O17P3S
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-[(4-hydroxyphenyl)methylsulfanyl]ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Molecular Mass 873.656 g·mol−1
Heat of Formation 60.4 ± 16.7 kJ·mol−1
Dipole Moment 9.44 ± 1.08 D
Volume 798.7 Å 3
Surface Area 625.2 Å 2
HOMO Energy -9.57 ± 0.55 eV
LUMO Energy -2.50 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxybenzyl coenzyme a
  • 4ca
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-[(4-hydroxyphenyl)methylthio]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-[(4-hydroxyphenyl)methylsulfanyl]ethylamino]-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-[(4-hydroxybenzyl)thio]ethylamino]-3-keto-propyl]amino]-4-keto-2,2-dimethyl-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-[(4-hydroxyphenyl)methylsulfanyl]ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate
InChIKey FZQUTWRNQJPTSH-SXQYHYLKSA-N
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