ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3Z)-1,6-dioxo-3-hexen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosp hate), ion(4-) | C27H38N7O18P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3Z)-1,6-dioxo-3-hexen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosp hate), ion(4-)

  • Molecular FormulaC27H38N7O18P3S
  • Average mass873.615 Da
  • Monoisotopic mass873.122864 Da
  • ChemSpider ID26331361

  • 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-[[[[(3R)-4-[[3-[[2-[[(3Z)-1,6-dioxo-3-hexen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosp hate), ion(4-) [ACD/Index Name]
(3Z)-6-oxohex-3-enoyl-CoA
3,4-dehydroadipyl-CoA semialdehyde
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}
cis-3,4-dehydroadipyl-CoA semialdehyde
cis-3,4-didehydroadipoyl-CoA semialdehyde(4-)
  • Miscellaneous

    • Chemical Class:

      Tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions. ChEBI CHEBI:58787

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: 24
#Rule of 5 Violations: 3
ACD/LogP: -3.41
ACD/LogD (pH 5.5): -10.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability:
Surface Tension:
Molar Volume:

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