ChemSpider 2D Image | (9R,20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phadocosan-22-oate 3,5-dioxide (non-preferred name) | C26H37N7O19P3S

(9R,20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phadocosan-22-oate 3,5-dioxide (non-preferred name)

  • Molecular FormulaC26H37N7O19P3S
  • Average mass876.596 Da
  • Monoisotopic mass876.110535 Da
  • ChemSpider ID34999536

  • Charge - Charge

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(9R,20S) 3,5-Dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tétrahydro-2-furanyl]-9-hydroxy-8,8,20-triméthyl-10,14,19-trioxo-3,5-dioxydo-2,4,6-trioxa-18-thia-11,15-d iaza-3,5-diphosphadocosan-22-oate (non-preferred name) [French] [ACD/IUPAC Name]
(9R,20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phadocosan-22-oat-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
(9R,20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phadocosan-22-oate 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(2S)-3-carboxy-2-methyl-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrog en phosphate), ion(5-) [ACD/Index Name]
(2S)-methylsuccinyl-CoA
(2S)-methylsuccinyl-CoA(5-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-methylsuccinyl-CoA; major species at pH 7.3. ChEBI CHEBI:84866

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: 11
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.74
ACD/LogD (pH 5.5): -11.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 470 Å2
Polarizability:
Surface Tension:
Molar Volume:

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