N-(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)-L-γ-Glutamyl-L-Aspartic Acid

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Properties Simple | Detailed

Formula C24H27N9O8
IUPAC Name (2s)-2-[[(4s)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]butanoyl]amino]butanedioic acid
Molecular Mass 569.527 g·mol−1
Heat of Formation -1137.1 ± 16.7 kJ·mol−1
Dipole Moment 5.42 ± 1.08 D
Volume 663.87 Å 3
Surface Area 486.77 Å 2
HOMO Energy -8.54 ± 0.55 eV
LUMO Energy -1.19 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]succinic acid
  • (2s)-2-[[(4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]butanedioic acid
  • (2s)-2-[[(4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]butanedioic acid
  • (2s)-2-[[(4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]butanedioic acid
  • (2s)-2-[[(4s)-4-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]butanedioic acid
  • l-aspartic acid, n-(n-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-l-gamma-glutamyl)-
  • methotrexate-gamma-aspartate
InChIKey XYYCIYYWAVAWDS-GJZGRUSLSA-N
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