4-Amino-7-[2-Deoxy-5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Erythro-Pentofuranosyl]-7H-Pyrrolo[2,3-D]Pyrimidine-5-Carbonitrile

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Properties Simple | Detailed

Formula C12H16N5O12P3
IUPAC Name [[(2r,3s,5r)-5-(4-amino-5-cyano-pyrrolo[2,3-d]pyrimidine-1,3-diium-4a-id-7-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 515.203 g·mol−1
Heat of Formation -2804.0 ± 16.7 kJ·mol−1
Dipole Moment 2.75 ± 1.08 D
Volume 491.58 Å 3
Surface Area 416.25 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-deoxytoyocamycin-5'-triphosphate
  • 7h-pyrrolo(2,3-d)pyrimidine-5-carbonitrile, 4-amino-7-(2-deoxy-5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-erythro-pentofuranosyl)-
  • [(2r,3s,5r)-5-(4-amino-5-cyano-7-pyrrolo[3,2-e]pyrimidinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-5-cyano-pyrrolo[3,2-e]pyrimidin-7-yl)-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-5-cyano-pyrrolo[3,2-e]pyrimidin-7-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-5-cyanopyrrolo[3,2-e]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
CAS Number(s)
  • 67460-16-6
InChIKey UHABRFULVCHMOJ-DJLDLDEBSA-N
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