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

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Properties Simple | Detailed

Formula C23H27N9O6
IUPAC Name (4s)-5-[[(1s)-1-carboxyethyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-oxo-pentanoic acid
Molecular Mass 525.517 g·mol−1
Heat of Formation -750.9 ± 16.7 kJ·mol−1
Dipole Moment 6.53 ± 1.08 D
Volume 601.43 Å 3
Surface Area 519.93 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -1.19 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-[[(1s)-2-hydroxy-1-methyl-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
  • (4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-[[(1s)-2-hydroxy-2-keto-1-methyl-ethyl]amino]-5-keto-valeric acid
  • (4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-5-[[(2s)-1-hydroxy-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
  • (4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2s)-1-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  • (4s)-4-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-[[(1s)-2-hydroxy-1-methyl-2-oxoethyl]amino]-5-oxopentanoic acid
  • l-alanine, n-(n-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-l-alpha-glutamyl)-
  • methotrexate-alpha-alanine
  • mtx-ala
CAS Number(s)
  • 116819-28-4
InChIKey IYWOCQLKOJVCQN-NHYWBVRUSA-N
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