5-Deoxy-5-{2,6,8-Trioxo-7-[3-(Phosphonooxy)Propyl]-1,2,3,6,7,8-Hexahydro-9H-Purin-9-Yl}-D-Arabinitol

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Properties Simple | Detailed

Formula C13H21N4O11P
IUPAC Name 3-[2,6,8-trioxo-9-[(2r,3r,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purin-7-yl]propyl dihydrogen phosphate
Molecular Mass 440.300 g·mol−1
Heat of Formation -2278.1 ± 16.7 kJ·mol−1
Dipole Moment 3.65 ± 1.08 D
Volume 457.84 Å 3
Surface Area 399.51 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[2,6,8-triketo-9-[(2r,3r,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purin-7-yl]propyl dihydrogen phosphate
  • 3-{2,6,8-trioxo-9-[(2r,3r,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate
  • t4p
InChIKey KPHFGOGGKPGLTM-ZXFLCMHBSA-N
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