(8R)-3-(2-Deoxy-5-O-Phosphono-β-D-Erythro-Pentofuranosyl)-3,4,7,8-Tetrahydroimidazo[4,5-D][1,3]Diazepin-8-Ol

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Properties Simple | Detailed

Formula C11H17N4O7P
IUPAC Name [(2r,3s,5r)-3-hydroxy-5-[(8r)-8-hydroxy-7,8-dihydro-4h-imidazo[5,4-d][1,3]diazepin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate
Molecular Mass 348.249 g·mol−1
Heat of Formation -1374.2 ± 16.7 kJ·mol−1
Dipole Moment 8.55 ± 1.08 D
Volume 361.5 Å 3
Surface Area 304.38 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy 2.90 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-deoxycoformycin 5'-phosphate
  • [(2r,3s,5r)-3-hydroxy-5-[(8r)-8-hydroxy-7,8-dihydro-4h-imidazo[5,4-d][1,3]diazepin-3-yl]-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-[(8r)-8-hydroxy-7,8-dihydro-4h-imidazo[5,4-d][1,3]diazepin-3-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (r)-
CAS Number(s)
  • 72490-67-6
InChIKey NZYBWACXTRESTQ-JQCXWYLXSA-N
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