Found 1 result

Search term: CHQAJZULNPRMEN-FZEDXVDRSA-J (Found by InChIKey (full match))
ChemSpider 2D Image | Adenosinato(4-), 5'-O-[hydroxy[[hydroxy[(3-hydroxy-2,2-dimethyl-4,8,13,15-tetraoxo-16-oxa-12-thia-5,9-diazaheptadec-1-yl)oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) | C25H36N7O19P3S

Adenosinato(4-), 5'-O-[hydroxy[[hydroxy[(3-hydroxy-2,2-dimethyl-4,8,13,15-tetraoxo-16-oxa-12-thia-5,9-diazaheptadec-1-yl)oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC25H36N7O19P3S
  • Average mass863.577 Da
  • Monoisotopic mass863.102173 Da
  • ChemSpider ID28533502

  • Charge - Charge

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

Adenosinato(4-), 5'-O-[hydroxy[[hydroxy[(3-hydroxy-2,2-dimethyl-4,8,13,15-tetraoxo-16-oxa-12-thia-5,9-diazaheptadec-1-yl)oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
5'-O-[({[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphinato}oxy)phosphinato]-3'-O-phosphonatoadenosine
malonyl-CoA methyl ester
malonyl-CoA methyl ester(4-)
malonyl-coenzyme A methyl ester(4-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. ChEBI CHEBI:71242

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: 26
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.80
ACD/LogD (pH 5.5): -10.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.06
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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