ChemSpider 2D Image | N-(Carboxymethyl)-N-(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-beta-alanine | C20H22N8O5

N-(Carboxymethyl)-N-(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-β-alanine

  • Molecular FormulaC20H22N8O5
  • Average mass454.439 Da
  • Monoisotopic mass454.171326 Da
  • ChemSpider ID23235056

More details:

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

N-(Carboxymethyl)-N-(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-β-alanin [German] [ACD/IUPAC Name]
N-(Carboxymethyl)-N-(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-β-alanine [ACD/IUPAC Name]
N-(Carboxyméthyl)-N-(4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)-β-alanine [French] [ACD/IUPAC Name]
N-(carboxymethyl)-N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-β-alanine
β-Alanine, N-(carboxymethyl)-N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [ACD/Index Name]
3-(Carboxymethyl-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoyl}-amino)-propionic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 889.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.4±3.0 kJ/mol
Flash Point: 491.6±37.1 °C
Index of Refraction: 1.746
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -3.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 99.2±3.0 dyne/cm
Molar Volume: 293.8±3.0 cm3

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