ChemSpider 2D Image | N-methylanthranilyl-CoA | C29H43N8O17P3S

N-methylanthranilyl-CoA

  • Molecular FormulaC29H43N8O17P3S
  • Average mass900.681 Da
  • Monoisotopic mass900.167969 Da
  • ChemSpider ID21865005

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(Méthylamino)benzènecarbothioate de S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-tri ;oxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
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) [ACD/Index Name]
N-methylanthraniloyl-CoA
N-methylanthraniloyl-coenzyme A
N-methylanthranilyl-CoA
N-methylanthranilyl-coenzyme A
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl} 2-(methylamino)benzenecarbothioate [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl}-2-(methylamino)benzolcarbothioat [German] [ACD/IUPAC Name]
3'-phosphoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
S-[2-(methylamino)benzoyl]-coenzyme A

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

CHEBI:30305 [DBID]
  • Miscellaneous

    • Chemical Class:

      An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of <element>N</element>-methylanthranilic acid. ChEBI CHEBI:30305
      An aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. ChEBI CHEBI:30305

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: 1.716
Molar Refractivity: 195.7±0.5 cm3
#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: 430 Å2
Polarizability: 77.6±0.5 10-24cm3
Surface Tension: 91.2±7.0 dyne/cm
Molar Volume: 497.5±7.0 cm3

Click to predict properties on the Chemicalize site


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