4-(7-Benzyl-1,3-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-8-Yl)Piperazin-1-Ium

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Properties Simple | Detailed

Formula C18H23N6O2+
IUPAC Name 1,3-dimethyl-7-(phenylmethyl)-8-piperazin-4-ium-1-ylpurine-2,6-dione
Molecular Mass 355.414 g·mol−1
Heat of Formation 3027.4 ± 16.7 kJ·mol−1
Dipole Moment 8.38 ± 1.08 D
Volume 360.37 Å 3
Surface Area 318.6 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -3.21 ± eV
Point Group Symmetry Cs
Synonyms
  • 1,3-dimethyl-7-(phenylmethyl)-8-(1-piperazin-4-iumyl)purine-2,6-dione
  • 1,3-dimethyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione
  • 7-(benzyl)-1,3-dimethyl-8-piperazin-4-ium-1-yl-xanthine
  • sc3
InChIKey QFSMMXJBEBXTJP-UHFFFAOYSA-O
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