Xanthine

• Formula: C₅H₄N₄O₂
• Molecular weight: 152.1109
• IUPAC Standard InChI: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) Copy

  
• IUPAC Standard InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N Copy
• CAS Registry Number: 69-89-6
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: 1H-Purine-2,6-dione, 3,7-dihydro-; Isoxanthine; Pseudoxanthine; Purine-2,6(1H,3H)-dione; Xan; Xanthic oxide; Xanthin; 1H-Purine-2,6-diol; 2,6-Dioxo-1,2,3,6-tetrahydropurine; 2,6-Dioxopurine; 9H-Purine-2,6(1H,3H)-dione; 3,7-Dihydro-1H-purine-2,6-dione; 2,6-Dihydroxypurine; Purine-2,6-diol; 9H-Purine-2,6-diol; 2,6(1,3)-Purinedion; USAF CB-17; NSC 14664; purine-2(3H),6(1H)-dione
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • IR Spectrum
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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

UV/Visible spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Dougherty, Younathan, et al., 1978
Dougherty, D.; Younathan, E.S.; Voll, R.; Abdulnur, S.; McGlynn, S.P., Photoelectron spectroscopy of some biological molecules, J. Electron Spectrosc. Relat. Phenom., 1978, 13, 379. [all data]

Lifschitz, Bergmann, et al., 1967
Lifschitz, C.; Bergmann, E.D.; Pullman, B., The ionization potentials of biological purines and pyrimidines, Tetrahedron Lett., 1967, 4583. [all data]

Hush and Cheung, 1975
Hush, N.S.; Cheung, A.S., Ionization potentials and donor properties of nucleic acid bases and related compounds, Chem. Phys. Lett., 1975, 34, 11. [all data]

Cavalieri and Brown, 1948
Cavalieri, L.F.; Brown, G.B., J. Am. Chem. Soc., 1948, 70, 3875. [all data]

Notes

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• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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