ChemSpider 2D Image | (9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-20-tetradecyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5- diphosphahenicosan-21-oate 3,5-dioxide (non-preferred name) | C38H61N7O19P3S

(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-20-tetradecyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5- diphosphahenicosan-21-oate 3,5-dioxide (non-preferred name)

  • Molecular FormulaC38H61N7O19P3S
  • Average mass1044.916 Da
  • Monoisotopic mass1044.298340 Da
  • ChemSpider ID34448951

  • Charge - Charge

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(9R) 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-diméthyl-10,14,19-trioxo-3,5-dioxydo-20-tétradécyl-2,4,6-trioxa-18-thia-1 1,15-diaza-3,5-diphosphahénicosan-21-oate (non-preferred name) [French] [ACD/IUPAC Name]
(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-20-tetradecyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5- diphosphahenicosan-21-oat-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-20-tetradecyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5- diphosphahenicosan-21-oate 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(2-carboxy-1-oxohexadecyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphat e), ion(5-) [ACD/Index Name]
2-carboxyhexadecanoyl-CoA
2-carboxyhexadecanoyl-CoA(5-)
2-carboxyhexadecanoyl-coenzyme A(5-)
2-carboxypalmitoyl-CoA(5-)
2-carboxypalmitoyl-coenzyme A(5-)
  • Miscellaneous

    • Chemical Class:

      A 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxypalmitoyl-CoA; major species at pH 7.3. ChEBI CHEBI:84096

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: 35
#Rule of 5 Violations: 3
ACD/LogP: 3.00
ACD/LogD (pH 5.5): -5.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.21
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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