2-Amino-4-Oxo-4,7-Dihydro-1H-Pyrrolo[2,3-D]Pyrimidine-5-Carbonitrile

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Formula C7H11N5O
IUPAC Name 2-amino-4-oxo-6,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-1,2,4a,5,6,7a-hexaide-5-carbonitrile
Molecular Mass 181.195 g·mol−1
Heat of Formation 145.5 ± 16.7 kJ·mol−1
Dipole Moment 8.31 ± 1.08 D
Volume 189.19 Å 3
Surface Area 190.31 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -0.59 ± eV
Point Group Symmetry C1
Synonyms
  • 2-amino-4-keto-1,7-dihydropyrrolo[4,5-e]pyrimidine-5-carbonitrile
  • 7-cyano-7-carbaguanine
  • 7-cyano-7-deazaguanine
  • pq0
InChIKey FMKSMYDYKXQYRV-UHFFFAOYSA-N
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