7-{[(2R,3R,4S)-3,4-Dihydroxy-2-(Hydroxymethyl)-1-Pyrrolidinyl]Methyl}-1,5-Dihydro-4H-Pyrrolo[3,2-D]Pyrimidin-4-One

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Properties Simple | Detailed

Formula C12H16N4O4
IUPAC Name 7-[[(1s,2r,3r,4s)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-1-ium-4a-id-4-one
Molecular Mass 280.280 g·mol−1
Heat of Formation -520.0 ± 16.7 kJ·mol−1
Dipole Moment 6.77 ± 1.08 D
Volume 316.46 Å 3
Surface Area 275.92 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -0.55 ± eV
Point Group Symmetry C1
Synonyms
  • 7-[[(2r,3r,4s)-3,4-dihydroxy-2-(hydroxymethyl)-1-pyrrolidinyl]methyl]-1,5-dihydropyrrolo[2,3-e]pyrimidin-4-one
  • 7-[[(2r,3r,4s)-3,4-dihydroxy-2-methylol-pyrrolidin-1-yl]methyl]-1,5-dihydropyrrolo[2,3-e]pyrimidin-4-one
InChIKey OKGGSJRJIFFOGK-VHSKPIJISA-N
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