Xanthine

Molecule SVG Image

Properties Simple | Detailed

Formula C5H4N4O2
IUPAC Name 3,7-dihydropurine-2,6-dione
Molecular Mass 152.111 g·mol−1
Heat of Formation -181.2 ± 16.7 kJ·mol−1
Dipole Moment 3.98 ± 1.08 D
Volume 154.52 Å 3
Surface Area 159.4 Å 2
HOMO Energy -9.64 ± 0.55 eV
LUMO Energy 2.09 ± eV
Point Group Symmetry Cs
Synonyms
  • 1-h-purine-2,6-dione, 3,7-dihydro(9ci)
  • 1h-purine-2,6-diol
  • 1h-purine-2,6-dione, 3,7-dihydro-
  • 2,6(1,3)-purinedion
  • 2,6-dioxo-1,2,3,6-tetrahydropurine
  • 2,6-dioxopurine
  • 2-oxohypoxanthine
  • 3,7-dihydro-1h-purine-2,6-dione
  • 3,7-dihydropurine-2,6-dione
  • 3,9-dihydro-1h-purine-2,6-dione
  • 3,9-dihydro-purine-2,6-dione
  • 7h-xanthine
  • 9h-purine-2,6(1h,3h)-dione
  • 9h-purine-2,6-(1h,3h)-dione
  • 9h-purine-2,6-diol
  • 9h-xanthine
  • aronis008606
  • epa pesticide chemical code 116900
  • isoxanthine
  • molmap_000070
  • oprea1_474175
  • pseudoxanthine
  • purine-2(3h),6(1h)-dione
  • purine-2,6(1h,3h)-dione
  • purine-2,6-(1h,3h)-dione
  • purine-2,6-diol
  • sdccgmls-0065805.p001
  • usaf cb-17
  • xan
  • xanthic oxide
  • xanthin
  • xanthine (van) (8ci)
  • xanthine-2-14c
CAS Number(s)
  • 16819-86-6
  • 28522-58-9
  • 33669-67-9
  • 42911-15-9
  • 6050-36-8
  • 6053-41-4
  • 69-89-6
InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N
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