N-(3-Bromo-5-Chloro-4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C20H20BrClN8O5
IUPAC Name (2s)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid
Molecular Mass 567.780 g·mol−1
Heat of Formation -581.7 ± 16.7 kJ·mol−1
Dipole Moment 3.44 ± 1.08 D
Volume 563.56 Å 3
Surface Area 463.2 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[[3-bromo-5-chloro-4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]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
  • l-glutamic acid, n-(3-bromo-5-chloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)- (9ci)
CAS Number(s)
  • 6914-12-1
InChIKey AKDWTVCYSZSYQZ-LBPRGKRZSA-N
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Elements C Cl H O N Br