ChemSpider 2D Image | S-{(9R)-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~- diphosphaheptadecan-17-yl} 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanethioate (non-preferred name) | C31H44N7O20P3S

S-{(9R)-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- diphosphaheptadecan-17-yl} 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanethioate (non-preferred name)

  • Molecular FormulaC31H44N7O20P3S
  • Average mass959.702 Da
  • Monoisotopic mass959.157471 Da
  • ChemSpider ID88294005

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-(4-Hydroxy-3-méthoxyphényl)-3-oxopropanethioate de S-{(9R)-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-di ;oxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[3-(4-hydroxy-3-methoxyphenyl)-1,3-dioxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3' -(dihydrogen phosphate) [ACD/Index Name]
S-{(9R)-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- diphosphaheptadecan-17-yl} 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanethioate (non-preferred name) [ACD/IUPAC Name]
S-{(9R)-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- diphosphaheptadecan-17-yl}-3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanthioat (non-preferred name) [German] [ACD/IUPAC Name]
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-CoA
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-coenzyme A
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropionyl-CoA
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropionyl-coenzyme A
4-hydroxy-3-methoxyphenyl-β-ketopropionyl-CoA
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ(5),5λ(5)-diphosphaheptadecan-17-yl} 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanethioatevanilloylacetyl-CoA
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  • Miscellaneous

    • Chemical Class:

      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid (vanilloylacetic acid). It is a poten tial intermediate in vanillate synthesis. ChEBI CHEBI:142889

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 205.0±0.5 cm3
#H bond acceptors: 27
#H bond donors: 11
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -2.69
ACD/LogD (pH 5.5): -9.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 465 Å2
Polarizability: 81.3±0.5 10-24cm3
Surface Tension: 91.4±7.0 dyne/cm
Molar Volume: 525.6±7.0 cm3

Click to predict properties on the Chemicalize site


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