1-Deoxy-1-{2,6,8-Trioxo-7-[4-(Phosphonooxy)Butyl]-1,2,3,6,7,8-Hexahydro-9H-Purin-9-Yl}-D-Arabinitol

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Formula C14H23N4O11P
IUPAC Name 4-[2,6,8-trioxo-9-[(2r,3s,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purine-4,5-diid-7-yl]butyl dihydrogen phosphate
Molecular Mass 454.326 g·mol−1
Heat of Formation -2295.5 ± 16.7 kJ·mol−1
Dipole Moment 6.26 ± 1.08 D
Volume 479.41 Å 3
Surface Area 409.14 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[2,6,8-triketo-9-[(2r,3s,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purin-7-yl]butyl dihydrogen phosphate
  • 4-{2,6,8-trioxo-9-[(2r,3s,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}butyl dihydrogen phosphate
  • ts1
InChIKey VBXZSBKAJFXURR-MRTMQBJTSA-N
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