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

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Properties Simple | Detailed

Formula C24H27N9O8
IUPAC Name (2r)-2-[[(2s)-4-carboxy-2-[[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 -1119.8 ± 16.7 kJ·mol−1
Dipole Moment 3.71 ± 1.08 D
Volume 635.35 Å 3
Surface Area 531.64 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -1.16 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[[(2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]succinic acid
  • (2r)-2-[[(2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]butanedioic acid
  • (2r)-2-[[(2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]butanedioic acid
  • (2r)-2-[[(2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]butanedioic acid
  • (2r)-2-[[(2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]butanedioic acid
  • alpha-aspartyl methotrexate
  • l-aspartic acid, n-(n-(4-(((2,4-diamino-6-pteridinyl)methy l)methylamino)benzoyl)-l-alpha-glutamyl)-
  • methotrexate alpha aspartyl ester
  • methotrexate alpha-aspartate
InChIKey FACPCDZDGSEZOG-LSDHHAIUSA-N
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