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

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Properties Simple | Detailed

Formula C29H42N7O18P3S
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)-3-hydroxy-4-[[3-[2-[2-(4-hydroxyphenyl)-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
Molecular Mass 901.666 g·mol−1
Heat of Formation 130.8 ± 16.7 kJ·mol−1
Dipole Moment 30.85 ± 1.08 D
Volume 797.92 Å 3
Surface Area 575.03 Å 2
HOMO Energy -7.47 ± 0.55 eV
LUMO Energy -3.43 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxyphenacyl coenzyme a
  • 4co
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl [hydroxy-[(3r)-3-hydroxy-4-[[3-[2-[[2-(4-hydroxyphenyl)-2-oxoethyl]thio]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-[2-(4-hydroxyphenyl)-2-oxo-ethyl]sulfanylethylamino]-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-[2-(4-hydroxyphenyl)-2-oxo-ethyl]sulfanylethylamino]-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-[[2-(4-hydroxyphenyl)-2-keto-ethyl]thio]ethylamino]-3-keto-propyl]amino]-4-keto-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
InChIKey ZQLMPRRTUJBILA-VXAHOBLNSA-N
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