ChemSpider 2D Image | 9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-buten-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphonopentofura nosyl]-, ion(4-) | C25H36N7O17P3S

9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-buten-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphonopentofura nosyl]-, ion(4-)

  • Molecular FormulaC25H36N7O17P3S
  • Average mass831.578 Da
  • Monoisotopic mass831.112305 Da
  • ChemSpider ID24784648

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-buten-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphonopentofura nosyl]-, ion(4-) [ACD/Index Name]
crotonyl-S-CoA*crotonyl-coenzyme A*crotonoyl-CoA*2-butenoyl-CoA*trans-but-2-enoyl-CoA*but-2-enoyl-CoA*trans-butyr-2-enoyl-CoA
crotonyl-CoA

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: 24
#H bond donors: 10
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.02
ACD/LogD (pH 5.5): -9.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Polarizability:
Surface Tension:
Molar Volume:

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