ChemSpider 2D Image | 4-Hydroxyphenylacetyl-CoA | C29H42N7O18P3S

4-Hydroxyphenylacetyl-CoA

  • Molecular FormulaC29H42N7O18P3S
  • Average mass901.666 Da
  • Monoisotopic mass901.151978 Da
  • ChemSpider ID10140196

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4-Hydroxyphényl)éthanethioate 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-dioxydo-2,4,6-trioxa- ;11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
117411-05-9 [RN]
4-Hydroxyphenylacetyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[2-(4-hydroxyphenyl)acetyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te) [ACD/Index Name]
Coenzyme A S-(4-hydroxybenzeneacetate)
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} (4-hydroxyphenyl)ethanethioate [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}-(4-hydroxyphenyl)ethanthioat [German] [ACD/IUPAC Name]
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

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

CHEBI:28773 [DBID]

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: 1.719
Molar Refractivity: 193.7±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.86
ACD/LogD (pH 5.5): -9.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 76.8±0.5 10-24cm3
Surface Tension: 94.5±7.0 dyne/cm
Molar Volume: 490.9±7.0 cm3

Click to predict properties on the Chemicalize site


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