ChemSpider 2D Image | 4-(2-{(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-3,3,5,5-tetraoxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lamb da~5~,5lambda~5~-diphosphanonadecan-19-yl}phenyl)-4-oxobutanoate | C32H39N7O20P3S

4-(2-{(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-3,3,5,5-tetraoxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lamb da5,5λ5-diphosphanonadecan-19-yl}phenyl)-4-oxobutanoate

  • Molecular FormulaC32H39N7O20P3S
  • Average mass966.676 Da
  • Monoisotopic mass966.121094 Da
  • ChemSpider ID26330737

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-(2-{(9R)-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-3,3,5,5-tétraoxydo-2,4,6-trioxa-18-thia-11,15-diaza-3lamb ;da5,5λ5-diphosphanonadécan-19-yl}phényl)-4-oxobutanoate [French] [ACD/IUPAC Name]
4-(2-{(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-3,3,5,5-tetraoxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lamb ;da5,5λ5-diphosphanonadecan-19-yl}phenyl)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-(2-{(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-3,3,5,5-tetraoxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lamb ;da5,5λ5-diphosphanonadecan-19-yl}phenyl)-4-oxobutanoate [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[2-(3-carboxy-1-oxopropyl)benzoyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(5-) [ACD/Index Name]
2-Succinylbenzoyl-CoA
2-succinylbenzoyl-CoA pentaanion
2-succinylbenzoyl-CoA(5-)
2-succinylbenzoyl-coenzyme A(5-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxylatopropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

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: 27
#H bond donors: 11
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -3.87
ACD/LogD (pH 5.5): -11.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 487 Å2
Polarizability:
Surface Tension:
Molar Volume:

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