N~2~-(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)-N,N-Dimethyl-L-Glutamine

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Properties Simple | Detailed

Formula C22H27N9O4
IUPAC Name (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-(dimethylamino)-5-oxo-pentanoic acid
Molecular Mass 481.508 g·mol−1
Heat of Formation -404.5 ± 16.7 kJ·mol−1
Dipole Moment 10.29 ± 1.08 D
Volume 559.43 Å 3
Surface Area 397.43 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -1.29 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-dimethylamino-5-keto-valeric acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-dimethylamino-5-oxo-pentanoic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-5-dimethylamino-5-oxo-pentanoic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-dimethylamino-5-oxopentanoic acid
  • (2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-dimethylamino-5-oxopentanoic acid
  • methotrexate-gamma-dimethylamide
InChIKey BHFZGVOUGIGQGR-HNNXBMFYSA-N
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