ChemSpider 2D Image | N-(3-Bromo-5-chloro-4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-glutamic acid | C20H20BrClN8O5

N-(3-Bromo-5-chloro-4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-glutamic acid

  • Molecular FormulaC20H20BrClN8O5
  • Average mass567.780 Da
  • Monoisotopic mass566.042847 Da
  • ChemSpider ID65366

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

6914-12-1 [RN]
Acide N-(3-bromo-5-chloro-4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[3-bromo-5-chloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [ACD/Index Name]
N-(3-Brom-5-chlor-4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
N-(3-Bromo-5-chloro-4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
(2S)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
1-[(4-{[(2,4-Diaminopteridin-6-yl)methyl]methylamino}-5-bromo-3-chlorophenyl)carbonylamino]propane-1,3-dicarboxylic acid
3'-Bromo-5'-chloromethotrexate
Bromochloromethotrexate
Glutamic acid, N-(3-bromo-5-chloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

89MS4IXM22 [DBID]
AIDS006950 [DBID]
AIDS-006950 [DBID]
NSC 98579 [DBID]
NSC98579 [DBID]
NSC-98579 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.747
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 95.8±3.0 dyne/cm
Molar Volume: 323.8±3.0 cm3

Click to predict properties on the Chemicalize site


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