(2S)-[(5S)-3-Chloro-4,5-Dihydro-1,2-Oxazol-5-Yl][(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)Amino]Acetic Acid

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Properties Simple | Detailed

Formula C20H20ClN9O4
IUPAC Name (2s)-2-[(5s)-3-chloro-4,5-dihydroisoxazol-5-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]acetic acid
Molecular Mass 485.884 g·mol−1
Heat of Formation -129.6 ± 16.7 kJ·mol−1
Dipole Moment 7.03 ± 1.08 D
Volume 527.63 Å 3
Surface Area 420.14 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(5s)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]ethanoic acid
  • (2s)-2-[(5s)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]acetic acid
  • (2s)-2-[(5s)-3-chloro-4,5-dihydroisoxazol-5-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]acetic acid
  • (2s)-2-[(5s)-3-chloro-4,5-dihydroisoxazol-5-yl]-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]acetic acid
  • (n-(4-amino-4-deoxy-n(10)-methylpteroyl)amino)-3-chloro-4,5-dihydro-5-isoxazoleacetic acid
  • 5-isoxazoleacetic acid, 3-chloro-alpha-((4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)amino)-4,5-dihydro-, (s-(r*,r*))-
  • meapa-acivicin
CAS Number(s)
  • 108743-20-0
InChIKey KIHCGQIJXRDSSP-JSGCOSHPSA-N
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