ChemSpider 2D Image | 2'-(5-triphosphoribosyl)-3'-dephospho-CoA | C26H46N7O26P5S

2'-(5-triphosphoribosyl)-3'-dephospho-CoA

  • Molecular FormulaC26H46N7O26P5S
  • Average mass1059.609 Da
  • Monoisotopic mass1059.090088 Da
  • ChemSpider ID28639414

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2'-(5-triphosphoribosyl)-3'-dephospho-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-2'-O-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphin ;yl]oxy]phosphinyl]-α-D-ribofuranosyl]- [ACD/Index Name]
2'-(5''-triphosphoribosyl)-3'-dephospho-CoA
2'-(5-triphospho-α-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
  • Miscellaneous

    • Chemical Class:

      An adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-<stereo>alpha</stereo>-<stereo>D</stereo>-ribosyl substituent at C-2'. ChEBI CHEBI:11392

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.758
Molar Refractivity: 202.1±0.5 cm3
#H bond acceptors: 33
#H bond donors: 14
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -7.13
ACD/LogD (pH 5.5): -16.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -16.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 586 Å2
Polarizability: 80.1±0.5 10-24cm3
Surface Tension: 122.7±7.0 dyne/cm
Molar Volume: 492.2±7.0 cm3

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