Found 1 result

Search term: ZQZCWPBSHHYCMM-BETJHJQZSA-J (Found by InChIKey (full match))
ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[(2Z)-2-(2(3H)-oxepinylidene)-1-oxoethyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihy drogen phosphate), ion(4-) | C29H38N7O18P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[(2Z)-2-(2(3H)-oxepinylidene)-1-oxoethyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihy drogen phosphate), ion(4-)

  • Molecular FormulaC29H38N7O18P3S
  • Average mass897.637 Da
  • Monoisotopic mass897.122864 Da
  • ChemSpider ID26333054

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    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-2,2-dimethyl-4-[[3-[[2-[[(2Z)-2-(2(3H)-oxepinylidene)-1-oxoethyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihy drogen phosphate), ion(4-) [ACD/Index Name]
2-oxepin-2(3H)-ylideneacetyl-CoA
2-oxepin-2(3H)-ylideneacetyl-CoA tetraanion
2-oxepin-2(3H)-ylideneacetyl-CoA(4-)
oxepin-CoA
oxepin-CoA tetraanion
oxepin-CoA(4-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-oxepin-2(3H)-ylideneacetyl-CoA; major species at pH 7.3. ChEBI CHEBI:63252

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: 10
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.34
ACD/LogD (pH 5.5): -9.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability:
Surface Tension:
Molar Volume:

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