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Search term: CIZCKPNGZPENDV-RUCZCKOISA-I (Found by InChIKey (full match))
ChemSpider 2D Image | (9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-20-benzylidene-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza -3,5-diphosphadocosan-22-oate 3,5-dioxide | C32H39N7O19P3S

(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-20-benzylidene-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza -3,5-diphosphadocosan-22-oate 3,5-dioxide

  • Molecular FormulaC32H39N7O19P3S
  • Average mass950.677 Da
  • Monoisotopic mass950.126160 Da
  • ChemSpider ID26331216

  • 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

(9R,20E) 3,5-Dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tétrahydro-2-furanyl]-20-benzylidène-9-hydroxy-8,8-diméthyl-10,14,19-trioxo-3,5-dioxydo-2,4,6-trioxa-18-t hia-11,15-diaza-3,5-diphosphadocosan-22-oate [French] [ACD/IUPAC Name]
(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-20-benzyliden-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza- 3,5-diphosphadocosan-22-oat-3,5-dioxid [German] [ACD/IUPAC Name]
(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-20-benzylidene-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza -3,5-diphosphadocosan-22-oate 3,5-dioxide [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(2E)-2-(carboxymethyl)-1-oxo-3-phenyl-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl ]-, 3'-(dihydrogen phosphate), ion(5-) [ACD/Index Name]
(E)-2-benzylidenesuccinyl-CoA
(E)-2-benzylidenesuccinyl-CoA(5-)

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: 24
#Rule of 5 Violations: 3
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -10.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.02
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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