ChemSpider 2D Image | S-{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-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-dipho
sphaheptadecan-17-yl} ethanethioate | C23H38N7O17P3S

S-{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-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl} ethanethioate

  • Molecular FormulaC23H38N7O17P3S
  • Average mass809.571 Da
  • Monoisotopic mass809.125793 Da
  • ChemSpider ID6063
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

Adenosine, 5'-O-[[[[4-[[3-[[2-(acetylthio)ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Éthanethioate de S-{1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-5 ,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
S-{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-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl} ethanethioate [ACD/IUPAC Name]
S-{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-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl}-ethanthioat [German] [ACD/IUPAC Name]
102029-73-2 [RN]
75520-41-1 [RN]
acetyl CoA
Acetyl coenzyme A sodium salt
Acetyl coenzyme A sodium salt
Acetyl-S- CoA
More...

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

C00024 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 167.6±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -3.89
ACD/LogD (pH 5.5): -10.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 98.7±7.0 dyne/cm
Molar Volume: 425.3±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement