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

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Properties Simple | Detailed

Formula C23H38FN8O17P3
IUPAC Name [[(3r)-4-[[3-[[(3r)-4-amino-3-fluoro-4-oxo-butyl]amino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 810.511 g·mol−1
Heat of Formation -4035.7 ± 16.7 kJ·mol−1
Dipole Moment 10.33 ± 1.08 D
Volume 842.19 Å 3
Surface Area 704.21 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -1.28 ± eV
Point Group Symmetry C1
Synonyms
  • [[(3r)-4-[[3-[[(3r)-4-amino-3-fluoro-4-keto-butyl]amino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [[(3r)-4-[[3-[[(3r)-4-amino-3-fluoro-4-oxo-butyl]amino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
  • [[(3r)-4-[[3-[[(3r)-4-amino-3-fluoro-4-oxo-butyl]amino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [[(3r)-4-[[3-[[(3r)-4-amino-3-fluoro-4-oxobutyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl hydrogen phosphate
  • [[(3r)-4-[[3-[[(3r)-4-amino-3-fluoro-4-oxobutyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
  • alpha-fluoro-amidocarboxymethyldethia coenzyme a complex
  • fam
InChIKey AXBPCHJFKHSRQL-SYSIYMLXSA-N
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