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

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Formula C13H21N4O11P
IUPAC Name 3-[2,6,8-trioxo-9-[(2s,3r,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purin-7-yl]propyl dihydrogen phosphate
Molecular Mass 440.300 g·mol−1
Heat of Formation -2280.7 ± 16.7 kJ·mol−1
Dipole Moment 2.63 ± 1.08 D
Volume 454.2 Å 3
Surface Area 398.3 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -1.03 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[2,6,8-triketo-9-[(2s,3r,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purin-7-yl]propyl dihydrogen phosphate
  • 3-{2,6,8-trioxo-9-[(2s,3r,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate
  • t2p
InChIKey KPHFGOGGKPGLTM-LKEWCRSYSA-N
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