(2S)-2-[(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)Amino]-4-(2H-Tetrazol-5-Yl)Butanoic Acid

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Properties Simple | Detailed

Formula C20H22N12O3
IUPAC Name (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
Molecular Mass 478.467 g·mol−1
Heat of Formation 100.2 ± 16.7 kJ·mol−1
Dipole Moment 10.68 ± 1.08 D
Volume 537.14 Å 3
Surface Area 409.78 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -1.25 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-4-(2h-tetrazol-5-yl)butyric acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-4-(2h-1,2,3,4-tetrazol-5-yl)butanoic acid
  • (2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
  • 1h-tetrazole-5-butanoic acid, alpha-((4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)amino)-, (s)-
  • gamma-tetrazole-methotrexate
  • mtx-tetrazole
CAS Number(s)
  • 127105-48-0
InChIKey WYMVDZHYPSUZLC-ZDUSSCGKSA-N
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