ChemSpider 2D Image | (20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-20-benzylidene-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphadocosan-22-oic acid 3,5-dioxide | C32H44N7O19P3S

(20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-20-benzylidene-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphadocosan-22-oic acid 3,5-dioxide

  • Molecular FormulaC32H44N7O19P3S
  • Average mass955.714 Da
  • Monoisotopic mass955.162537 Da
  • ChemSpider ID4444878

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-20-benzyliden-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phadocosan-22-säure-3,5-dioxid [German] [ACD/IUPAC Name]
(20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-20-benzylidene-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphadocosan-22-oic acid 3,5-dioxide [ACD/IUPAC Name]
Acide (20E) 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-20-benzylidène-3,5,9-trihydroxy-8,8-diméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia- 11,15-diaza-3,5-diphosphadocosan-22-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[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) [ACD/Index Name]
(3E)-3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-phenylbut-3-enoic acid
(E)-2-benzylidenesuccinyl-CoA
(E)-2-benzylidenesuccinyl-coenzyme A
2-benzylidenesuccinyl-CoA
2-Benzylidenesuccinyl-Coenzyme A
E-Phenylitaconyl-CoA

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

C09818 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 208.4±0.5 cm3
#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: 456 Å2
Polarizability: 82.6±0.5 10-24cm3
Surface Tension: 90.2±7.0 dyne/cm
Molar Volume: 536.1±7.0 cm3

Click to predict properties on the Chemicalize site


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