(3R)-4-({3-[(4-Amino-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 C23H39N8O17P3
IUPAC Name [[(3r)-4-[[3-[(4-amino-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 792.520 g·mol−1
Heat of Formation -3895.5 ± 16.7 kJ·mol−1
Dipole Moment 3.10 ± 1.08 D
Volume 836.51 Å 3
Surface Area 677.37 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -1.42 ± eV
Point Group Symmetry C1
Synonyms
  • [[(3r)-4-[[3-[(4-amino-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-[(4-amino-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-[(4-amino-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-[(4-amino-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
  • amidocarboxymethyldethia coenzyme *a
  • amx
InChIKey RMWCNISNSABOOL-GRFIIANRSA-N
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