ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(2-aminobenzoyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(4- ) | C28H37N8O17P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(2-aminobenzoyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(4- )

  • Molecular FormulaC28H37N8O17P3S
  • Average mass882.625 Da
  • Monoisotopic mass882.123230 Da
  • ChemSpider ID26330707

  • 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-[[[[(3R)-4-[[3-[[2-[(2-aminobenzoyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(4- ) [ACD/Index Name]
2-Aminobenzoyl-CoA
2-aminobenzoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Anthranilate-CoA
anthraniloyl-CoA
anthraniloyl-CoA(4-)
anthraniloyl-coenzyme A(4-)
Anthranilyl-CoA
anthranilyl-CoA tetraanion
More...
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions. ChEBI CHEBI:57331

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: 12
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -2.63
ACD/LogD (pH 5.5): -9.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability:
Surface Tension:
Molar Volume:

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