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

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Properties Simple | Detailed

Formula C19H20N12O3
IUPAC Name (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
Molecular Mass 464.441 g·mol−1
Heat of Formation 162.9 ± 16.7 kJ·mol−1
Dipole Moment 6.66 ± 1.08 D
Volume 509.84 Å 3
Surface Area 464.98 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -1.32 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-(2h-tetrazol-5-yl)butyric acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]carbonylamino]-4-(2h-1,2,3,4-tetrazol-5-yl)butanoic acid
  • (2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methylamino]phenyl]-oxomethyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
  • (s)-alpha-((4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)amino)-1h-tetrazole-5-butanoic acid
  • 1h-tetrazole-5-butanoic acid, alpha-((4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)amino)-, (s)-
  • gamma-tetrazole-aminopterin
  • tetrazole-aminopterin
CAS Number(s)
  • 127134-21-8
InChIKey IMRSBQGLWIOFSP-LBPRGKRZSA-N
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