2-({(4S)-4-Carboxy-4-[(4-{[(2,4-Diamino-6-Pteridinyl)Methyl]Amino}Benzoyl)Amino]Butyl}Carbamoyl)Benzoic Acid

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Properties Simple | Detailed

Formula C27H27N9O6
IUPAC Name 2-[[(4s)-4-carboxy-4-[[4-[(2,4-diaminopteridine-1,3,5,8-tetraium-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
Molecular Mass 573.560 g·mol−1
Heat of Formation -610.5 ± 16.7 kJ·mol−1
Dipole Moment 6.51 ± 1.08 D
Volume 646.66 Å 3
Surface Area 579.37 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy 1.74 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-keto-pentyl]carbamoyl]benzoic acid
  • 2-[[(4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid
  • 2-[[(4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentyl]carbamoyl]benzoic acid
  • 2-[[(4s)-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid
  • 2-[[[(4s)-4-[[[4-[(2,4-diamino-6-pteridinyl)methylamino]phenyl]-oxomethyl]amino]-5-hydroxy-5-oxopentyl]amino]-oxomethyl]benzoic acid
  • benzoic acid, 2-(((4-carboxy-4-((4-(((2-diamino-6-pteridinyl)methyl)amino)benzoyl)amino)butyl)amino)carbonyl)-, (s)-
  • cop
  • n(alpha)-(4-amino-4-deoxypteroyl)-n(delta)-hemiphthaloyl-l-ornithine
  • n-(4-carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid
  • pt 523
  • pt523
InChIKey NYQPLPNEESYGNO-IBGZPJMESA-N
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