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

Molecule SVG Image

Properties Simple | Detailed

Formula C24H40N7O17P3S
IUPAC Name [[(3r)-4-[[3-(2-acetonylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphoryloxy-4-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 823.597 g·mol−1
Heat of Formation -1171.8 ± 16.7 kJ·mol−1
Dipole Moment 15.22 ± 1.08 D
Volume 740.41 Å 3
Surface Area 576.7 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -2.67 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopropylsulfanyl)ethylamino]propyl]amino]butoxy]phosphoryl] hydrogen phosphate
  • [[(3r)-4-[[3-(2-acetonylsulfanylethylamino)-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-[2-(acetonylthio)ethylamino]-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-[2-(acetonylthio)ethylamino]-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
  • acetonyl-coenzyme a
  • coenzyme a, s-(2-oxopropyl)-
  • s-acetonyl coa
  • s-acetonyl-coa
  • s-acetonyl-coenzyme a
  • sop
CAS Number(s)
  • 75179-85-0
InChIKey GAMKENBUYYJLCQ-NDZSKPAWSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements P S C O N