(3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]-3,5,9-Trihydroxy-8,8,20-Trimethyl-10,14-Dioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza-3,5-Diphosphahenicosan-21-Oic Acid 3,5-Dioxide

Molecule SVG Image

Properties Simple | Detailed

Formula C25H42N7O18P3S
IUPAC Name (2r)-3-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-propanoic acid
Molecular Mass 853.623 g·mol−1
Heat of Formation -4093.5 ± 16.7 kJ·mol−1
Dipole Moment 3.84 ± 1.08 D
Volume 903.63 Å 3
Surface Area 730.74 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-3-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-propanoic acid
  • (2r)-3-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-propanoic acid
  • (2r)-3-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-2-methyl-propionic acid
  • (2r)-3-[2-[[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-2-methylpropanoic acid
  • 2-carboxypropyl-coenzyme a
  • 2cp
InChIKey YLEVKEKTOJAHCY-UQCJFRAESA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P S