ChemSpider 2D Image | N-{4-[3-(2,4-Diamino-1H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl}-D-glutamic acid | C21H24N6O5

N-{4-[3-(2,4-Diamino-1H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl}-D-glutamic acid

  • Molecular FormulaC21H24N6O5
  • Average mass440.453 Da
  • Monoisotopic mass440.180817 Da
  • ChemSpider ID23224286

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-{4-[3-(2,4-diamino-1H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl}-D-glutamique [French] [ACD/IUPAC Name]
D-Glutamic acid, N-[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]- [ACD/Index Name]
N-{4-[3-(2,4-Diamino-1H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl}-D-glutamic acid [ACD/IUPAC Name]
N-{4-[3-(2,4-Diamino-1H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl}-D-glutaminsäure [German] [ACD/IUPAC Name]
2-{4-[3-(2,4-Diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-propyl]-benzoylamino}-pentanedioic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL422516/

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.85
ACD/LogD (pH 5.5): -2.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 86.8±3.0 dyne/cm
Molar Volume: 298.9±3.0 cm3

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