3-{4-[2-({6-Amino-9-[(2S,3S,4S,5S)-5-(Ethylcarbamoyl)-3,4-Dihydroxytetrahydro-2-Furanyl]-9H-Purin-2-Yl}Amino)Ethyl]Phenyl}Propanoic Acid

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Properties Simple | Detailed

Formula C21H32N7O6
IUPAC Name (2s,3s,4s,5s)-5-[6-amino-2-[2-(p-tolyl)ethylamino]-8h-purine-1,3-diium-9-yl]-n-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide dihydrate
Molecular Mass 478.522 g·mol−1
Heat of Formation -831.1 ± 16.7 kJ·mol−1
Dipole Moment 5.78 ± 1.08 D
Volume 575.4 Å 3
Surface Area 515.34 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[4-[2-[[6-amino-9-[(2s,3s,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxy-2-tetrahydrofuranyl]-2-purinyl]amino]ethyl]phenyl]propanoic acid
  • 3-[4-[2-[[6-amino-9-[(2s,3s,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
  • 3-[4-[2-[[6-amino-9-[(2s,3s,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
  • 3-[4-[2-[[6-amino-9-[(2s,3s,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]amino]ethyl]phenyl]propionic acid
  • 3-[4-[2-[[6-amino-9-[(2s,3s,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
  • tocris-1063
InChIKey PAOANWZGLPPROA-ORGXJRBJSA-N
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