2-Chloro-4-[(2-{[(2R)-1-Hydroxy-3-Methyl-2-Butanyl]Amino}-9-Isopropyl-9H-Purin-6-Yl)Amino]Benzoic Acid

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Properties Simple | Detailed

Formula C20H25ClN6O3
IUPAC Name 2-chloro-4-[[2-[[(1r)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purine-1,3,7-triium-6-yl]amino]benzoic acid
Molecular Mass 432.904 g·mol−1
Heat of Formation -360.9 ± 16.7 kJ·mol−1
Dipole Moment 7.38 ± 1.08 D
Volume 504.82 Å 3
Surface Area 427.67 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 1.90 ± eV
Point Group Symmetry C1
Synonyms
  • 2-chloro-4-[[2-[[(1r)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid
  • 2-chloro-4-[[2-[[(1r)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-isopropyl-6-purinyl]amino]benzoic acid
  • 2-chloro-4-[[2-[[(2r)-1-hydroxy-3-methyl-butan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid
  • 2-chloro-4-[[2-[[(2r)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
  • 2-chloro-4-[[9-isopropyl-2-[[(1r)-2-methyl-1-methylol-propyl]amino]purin-6-yl]amino]benzoic acid
  • ng-95
  • purvalanol
  • purvalanol b
  • pvb
  • tocris-1581
InChIKey ZKDXRFMOHZVXSG-HNNXBMFYSA-N
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