ChemSpider 2D Image | N-methylanthraniloyl-CoA(4-) | C29H39N8O17P3S

N-methylanthraniloyl-CoA(4-)

  • Molecular FormulaC29H39N8O17P3S
  • Average mass896.652 Da
  • Monoisotopic mass896.138855 Da
  • ChemSpider ID26331275

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[2-(methylamino)benzoyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) , ion(4-) [ACD/Index Name]
N-methylanthraniloyl-CoA(4-)
N-methylanthraniloyl-CoA
3'-phosphonatoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
N-methylanthraniloyl-CoA
N-methylanthraniloyl-CoA tetraanion
N-methylanthraniloyl-coenzyme A(4-)
N-methylanthranilyl-CoA
S-(2-aminobenzoyl)-CoA(4-)

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

CHEBI:58630 [DBID]
  • Miscellaneous

    • Chemical Class:

      An acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. ChEBI CHEBI:58630

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: 25
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -8.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 442 Å2
Polarizability:
Surface Tension:
Molar Volume:

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