ChemSpider 2D Image | anthraniloyl-CoA | C28H41N8O17P3S

anthraniloyl-CoA

  • Molecular FormulaC28H41N8O17P3S
  • Average mass886.655 Da
  • Monoisotopic mass886.152344 Da
  • ChemSpider ID7822005

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Aminobenzènecarbothioate 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-trioxa-11,1 ;5-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(2-aminobenzoyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
anthraniloyl-CoA
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-aminobenzenecarbothioate [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-aminobenzolcarbothioat [German] [ACD/IUPAC Name]
2-Aminobenzoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
anthraniloyl-coenzyme A
Anthranilyl-CoA
anthranilyl-coenzyme A

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

c0346 [DBID]
CHEBI:15472 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzoyl-CoAs having 2-aminobenzoyl as the <element>S</element>-acyl group. ChEBI CHEBI:15472
      A member of the class of benzoyl-CoAs having 2-aminobenzoyl as the S-acyl group. ChEBI CHEBI:15472

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.734
Molar Refractivity: 190.2±0.5 cm3
#H bond acceptors: 25
#H bond donors: 12
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -2.63
ACD/LogD (pH 5.5): -9.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 444 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 98.2±7.0 dyne/cm
Molar Volume: 474.4±7.0 cm3

Click to predict properties on the Chemicalize site


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