(2S)-2-Ammonio-4-{6-[(3-Methyl-2-Buten-1-Yl)Amino]-3H-Purin-3-Yl}Butanoate

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Properties Simple | Detailed

Formula C14H20N6O2
IUPAC Name (2s)-2-amino-4-[6-(3-methylbut-2-enylamino)purine-1,7,9-triium-3-yl]butanoic acid
Molecular Mass 304.348 g·mol−1
Heat of Formation -74.2 ± 16.7 kJ·mol−1
Dipole Moment 6.45 ± 1.08 D
Volume 368.83 Å 3
Surface Area 344.38 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-[6-(3-methylbut-2-enylamino)-3-purinyl]butanoic acid
  • (2s)-2-amino-4-[6-(3-methylbut-2-enylamino)purin-3-yl]butanoic acid
  • (2s)-2-amino-4-[6-(3-methylbut-2-enylamino)purin-3-yl]butyric acid
  • (2s)-2-amino-4-{6-[(3-methylbut-2-en-1-yl)amino]-3h-purin-3-yl}butanoic acid
  • 3-(3-amino-3-carboxypropyl)-n6-(delta2)-isopentenyladenine
  • alpha-amino-6-((3-methyl-2-butenyl)amino)-3h-purine-3-butanoic acid
  • discadenine
CAS Number(s)
  • 69832-12-8
InChIKey KGVAAXZLUAKZEO-JTQLQIEISA-N
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