ChemSpider 2D Image | 4-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-(octyloxy)-5-oxopentanoic acid | C28H38N8O5

4-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-(octyloxy)-5-oxopentanoic acid

  • Molecular FormulaC28H38N8O5
  • Average mass566.652 Da
  • Monoisotopic mass566.296509 Da
  • ChemSpider ID23227339

More details:

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

4-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-(octyloxy)-5-oxopentanoic acid [ACD/IUPAC Name]
4-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-(octyloxy)-5-oxopentansäure [German] [ACD/IUPAC Name]
4-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)amino]-5-(octyloxy)-5-oxopentanoic acid (non-preferred name)
Acide 4-[(4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)amino]-5-(octyloxy)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, 1-octyl ester [ACD/Index Name]
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid 1-octyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL347439/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 156.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 47.82
ACD/KOC (pH 5.5): 207.09
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 8.51
Polar Surface Area: 200 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 436.6±3.0 cm3

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