3-(2-Deoxy-α-D-Erythro-Pentofuranosyl)-4,7-Dihydroimidazo[4,5-D][1,3]Diazepin-8(3H)-One

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Properties Simple | Detailed

Formula C11H14N4O4
IUPAC Name 3-[(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydroimidazo[4,5-f][1,3]diazepin-8-one
Molecular Mass 266.253 g·mol−1
Heat of Formation -443.8 ± 16.7 kJ·mol−1
Dipole Moment 9.83 ± 1.08 D
Volume 293.57 Å 3
Surface Area 261.96 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 2.80 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-4,7-dihydroimidazo[4,5-f][1,3]diazepin-8-one
  • 3-[(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,7-dihydroimidazo[4,5-f][1,3]diazepin-8-one
  • 3-[(2s,4s,5r)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-4,7-dihydroimidazo[4,5-f][1,3]diazepin-8-one
  • 8-ketodeoxycoformycin
  • imidazo(4,5-d)(1,3)diazepin-8(3h)-one, 3-(2-deoxy-beta-d-erythro-pentofuranosyl)-4,7-dihydro-
CAS Number(s)
  • 69196-03-8
InChIKey PNAAOYLIDNSLKV-ZQARSLAVSA-N
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