2-({8-[(3R)-3-Amino-1-Piperidinyl]-1,3-Dimethyl-2,6-Dioxo-1,2,3,6-Tetrahydro-7H-Purin-7-Yl}Methyl)Benzonitrile

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Properties Simple | Detailed

Formula C20H23N7O2
IUPAC Name 2-[[8-[(3r)-3-amino-1-piperidyl]-1,3-dimethyl-2,6-dioxo-purin-9-ium-5-id-7-yl]methyl]benzonitrile
Molecular Mass 393.442 g·mol−1
Heat of Formation 27.2 ± 16.7 kJ·mol−1
Dipole Moment 5.51 ± 1.08 D
Volume 465.85 Å 3
Surface Area 375.88 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 2.06 ± eV
Point Group Symmetry C1
Synonyms
  • 2-({8-[(3r)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl}methyl)benzonitrile
  • 2-[[8-[(3r)-3-amino-1-piperidinyl]-1,3-dimethyl-2,6-dioxo-7-purinyl]methyl]benzonitrile
  • 2-[[8-[(3r)-3-amino-1-piperidyl]-1,3-dimethyl-2,6-dioxo-purin-7-yl]methyl]benzonitrile
  • 2-[[8-[(3r)-3-amino-1-piperidyl]-2,6-diketo-1,3-dimethyl-purin-7-yl]methyl]benzonitrile
  • 2-[[8-[(3r)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-purin-7-yl]methyl]benzonitrile
  • xih
InChIKey XJNKUWDMCBZMTG-OAHLLOKOSA-N
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