ChemSpider 2D Image | 3'-O-(N-methylanthraniloyl)adenosine 5'-diphosphate | C18H22N6O11P2

3'-O-(N-methylanthraniloyl)adenosine 5'-diphosphate

  • Molecular FormulaC18H22N6O11P2
  • Average mass560.348 Da
  • Monoisotopic mass560.082153 Da
  • ChemSpider ID2104827

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3'-O-(N-methylanthraniloyl)adenosine 5'-diphosphate
3'-O-[2-(Methylamino)benzoyl]adenosin5'-(trihydrogendiphosphat) [German] [ACD/IUPAC Name]
3'-O-[2-(Methylamino)benzoyl]adenosine 5'-(trihydrogen diphosphate) [ACD/IUPAC Name]
3'-O-[2-(Méthylamino)benzoyl]adénosine-5'-(trihydrogène diphosphate) [French] [ACD/IUPAC Name]
85287-55-4 [RN]
Adenosine, 3'-[2-(methylamino)benzoate] 5'-(trihydrogen diphosphate) [ACD/Index Name]
(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy(phosphonooxy)phosphoryl)oxy)methyl)tetrahydrofuran-3-yl 2-(methylamino)benzoate
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-{[2-(methylamino)phenyl]carbonyloxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
3'-O-(N-methylanthraniloyl)-ADP
adenosine 5'-(trihydrogen diphosphate) 3'-(2-(methylamino)benzoate)
More...
  • Miscellaneous

    • Chemical Class:

      A purine ribonucleoside 5'-diphosphate that is ADP substituted at position 3' by an <element>N</element>-methylanthraniloyl group. ChEBI CHEBI:71336
      A purine ribonucleoside 5'-diphosphate that is ADP substituted at position 3' by an N-methylanthraniloyl group. ChEBI CHEBI:71336

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

Density: 2.0±0.1 g/cm3
Boiling Point: 916.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.6±3.0 kJ/mol
Flash Point: 508.0±37.1 °C
Index of Refraction: 1.784
Molar Refractivity: 118.4±0.5 cm3
#H bond acceptors: 17
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -6.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 270 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 106.8±7.0 dyne/cm
Molar Volume: 281.1±7.0 cm3

Click to predict properties on the Chemicalize site


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