7-[(2R)-2-Hydroxy-3-{4-[3-(Phenylsulfanyl)Propyl]-1-Piperazinyl}Propyl]-1,3-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C23H33N6O3S
IUPAC Name 7-[(2r)-2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1,3-dimethyl-purin-9-ium-5-ide-2,6-dione
Molecular Mass 473.612 g·mol−1
Heat of Formation -246.7 ± 16.7 kJ·mol−1
Dipole Moment 3.90 ± 1.08 D
Volume 565.93 Å 3
Surface Area 490.96 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy 2.61 ± eV
Point Group Symmetry C1
Synonyms
  • 7-[(2r)-2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1,3-dimethyl-purine-2,6-dione
  • 7-[(2r)-2-hydroxy-3-[4-[3-(phenylthio)propyl]-1-piperazinyl]propyl]-1,3-dimethylpurine-2,6-dione
  • 7-[(2r)-2-hydroxy-3-[4-[3-(phenylthio)propyl]piperazin-1-yl]propyl]-1,3-dimethyl-xanthine
InChIKey JTOUASWUIMAMAD-GOSISDBHSA-N
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