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

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Properties Simple | Detailed

Formula C20H23N9O4
IUPAC Name (4s)-5-amino-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-oxo-pentanoic acid
Molecular Mass 453.455 g·mol−1
Heat of Formation -365.7 ± 16.7 kJ·mol−1
Dipole Moment 2.40 ± 1.08 D
Volume 524.93 Å 3
Surface Area 452.2 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy -1.17 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-5-amino-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-keto-valeric acid
  • (4s)-5-amino-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-oxo-pentanoic acid
  • (4s)-5-amino-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-5-oxo-pentanoic acid
  • (4s)-5-amino-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
  • (4s)-5-amino-4-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-oxopentanoic acid
  • methotrexate-alpha-monoamide
  • n-(n'-(2,4-diamino-6-pteridinyl)methyl-n'-methyl-4-aminobenzoyl)-l-isoglutamine
  • pentanoic acid, 5-amino-4-((4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)amino)-5-oxo-, (s)-
  • pentanoic acid, 5-amino-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-5-oxo-, (s)-
CAS Number(s)
  • 71074-47-0
InChIKey PZTCDGVNNVDWMI-ZDUSSCGKSA-N
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