1,3-Dimethyl-2,3-Dihydroxanthosine

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Properties Simple | Detailed

Formula C12H16N4O6
IUPAC Name 9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3-dimethyl-purine-2,6-dione
Molecular Mass 312.279 g·mol−1
Heat of Formation -885.3 ± 16.7 kJ·mol−1
Dipole Moment 7.59 ± 1.08 D
Volume 333.31 Å 3
Surface Area 289.96 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy 2.64 ± eV
Point Group Symmetry C1
Synonyms
  • 9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-1,3-dimethylpurine-2,6-dione
  • 9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-purine-2,6-dione
  • 9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethylpurine-2,6-dione
  • 9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3-dimethyl-purine-2,6-dione
  • 9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,3-dimethyl-xanthine
  • theophylline 9-beta-d-riboside
  • theophylline 9-riboside
  • xanthosine, 1,3-dimethyl-
CAS Number(s)
  • 3624-44-0
InChIKey KCBJWMSBKDOKRM-IOSLPCCCSA-N
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