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Search term: WXOGUAPLOCTRFO-HSJNEKGZSA-J (Found by InChIKey (full match))
ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[2-(1H-indol-3-yl)acetyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate ), ion(4-) | C31H39N8O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[2-(1H-indol-3-yl)acetyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate ), ion(4-)

  • Molecular FormulaC31H39N8O17P3S
  • Average mass920.673 Da
  • Monoisotopic mass920.138855 Da
  • ChemSpider ID26330673

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[2-(1H-indol-3-yl)acetyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate ), ion(4-) [ACD/Index Name]
(indol-3-yl)acetyl-CoA
3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]
indol-3-ylacetyl-CoA tetraanion
indol-3-ylacetyl-CoA(4-)
indol-3-ylacetyl-coenzyme A(4-)
S-(indol-3-ylacetyl)-CoA(4-)
S-2-(indol-3-yl)acetyl-CoA
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. ChEBI CHEBI:57271

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.19
ACD/LogD (pH 5.5): -9.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 445 Å2
Polarizability:
Surface Tension:
Molar Volume:

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