ChemSpider 2D Image | S-{(9R)-3,5,9-Trihydroxy-1-[(2R,3S,4R,5R)-4-hydroxy-5-(3H-imidazo[2,1-i]purin-3-yl)-3-(phosphonooxy)tetrahydro-2-furanyl]-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lamb da~5~-diphosphaheptadecan-17-yl} hexadecanethioate | C39H66N7O17P3S

S-{(9R)-3,5,9-Trihydroxy-1-[(2R,3S,4R,5R)-4-hydroxy-5-(3H-imidazo[2,1-i]purin-3-yl)-3-(phosphonooxy)tetrahydro-2-furanyl]-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5lamb da5-diphosphaheptadecan-17-yl} hexadecanethioate

  • Molecular FormulaC39H66N7O17P3S
  • Average mass1029.964 Da
  • Monoisotopic mass1029.344849 Da
  • ChemSpider ID168613

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3H-Imidazo[2,1-i]purine, 3-[5-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxohexadecyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-β- D-ribofuranosyl]- [ACD/Index Name]
Hexadécanethioate de S-{(9R)-3,5,9-trihydroxy-1-[(2R,3S,4R,5R)-4-hydroxy-5-(3H-imidazo[2,1-i]purin-3-yl)-3-(phosphonooxy)tétrahydro-2-furanyl]-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-d ;iaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
S-{(9R)-3,5,9-Trihydroxy-1-[(2R,3S,4R,5R)-4-hydroxy-5-(3H-imidazo[2,1-i]purin-3-yl)-3-(phosphonooxy)tetrahydro-2-furanyl]-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5lamb da5-diphosphaheptadecan-17-yl} hexadecanethioate [ACD/IUPAC Name]
S-{(9R)-3,5,9-Trihydroxy-1-[(2R,3S,4R,5R)-4-hydroxy-5-(3H-imidazo[2,1-i]purin-3-yl)-3-(phosphonooxy)tetrahydro-2-furanyl]-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5lamb da5-diphosphaheptadecan-17-yl}-hexadecanthioat [German] [ACD/IUPAC Name]
[(2R,3S,4R,5R)-2-[({[(3R)-3-[(2-{[2-(HEXADECANOYLSULFANYL)ETHYL]CARBAMOYL}ETHYL)CARBAMOYL]-3-HYDROXY-2,2-DIMETHYLPROPOXY(HYDROXY)PHOSPHORYL]OXY(HYDROXY)PHOSPHORYL}OXY)METHYL]-4-HYDROXY-5-{IMIDAZO[2,1-F]PURIN-3-YL}OXOLAN-3-YL]OXYPHOSPHONIC ACID
3H-Imidazo(2,1-i)purine, 3-(3-O-phosphono-5-O-(1,3,7-trihydroxy-6,6-dimethyl-8,12,17-trioxo-2,4-dioxa-16-thia-9,13-diaza-1,3-diphosphadotriacont-1-yl)-β-D-ribofuranosyl)-, P,P'-dioxide, (R)-
69680-31-5 [RN]
Palmitoyl-(1,N(6))-ethenocoenzyme A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 240.8±0.5 cm3
#H bond acceptors: 24
#H bond donors: 8
#Freely Rotating Bonds: 34
#Rule of 5 Violations: 3
ACD/LogP: 2.98
ACD/LogD (pH 5.5): -4.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 397 Å2
Polarizability: 95.5±0.5 10-24cm3
Surface Tension: 70.2±7.0 dyne/cm
Molar Volume: 666.8±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement