Methotrexate

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Properties Simple | Detailed

Formula C20H22N8O5
IUPAC Name (2s)-2-[[4-[(2,4-diaminopteridine-1,3,5,8-tetraium-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid
Molecular Mass 454.439 g·mol−1
Heat of Formation -559.1 ± 16.7 kJ·mol−1
Dipole Moment 1.14 ± 1.08 D
Volume 519.22 Å 3
Surface Area 441.05 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • ()-amethopterin
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 4-amino-n(10)-methylpteroylglutamic acid
  • 4-amino-n10-methylpteroyl-l-glutamic acid
  • apc-2002
  • bio1_000486
  • bio1_000975
  • bio1_001464
  • cl14377
  • d00142
  • folic acid antagonist
  • g-301
  • intradose-mtx
  • maxtrex
  • methotrexate (jp15/usp/inn)
  • metolate
  • mexate
  • mpi-5004
  • n-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-l-glutamic acid
  • n-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-l-glutamic acid
  • n-[4-[[(2,4-diamino-6-pteridinyl)methyl] methylamino]benzoyl]-l-glutamic acid
  • n-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-l-glutamic acid
  • smp2_000020
  • tocris-1230
CAS Number(s)
  • 59-05-2
InChIKey FBOZXECLQNJBKD-ZDUSSCGKSA-N
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