Pentifylline

• Formula: C₁₃H₂₀N₄O₂
• Molecular weight: 264.3235
• IUPAC Standard InChI: InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3 Copy

  
• IUPAC Standard InChIKey: MRWQRJMESRRJJB-UHFFFAOYSA-N Copy
• CAS Registry Number: 1028-33-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: 1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl-; 1H-Purine-2,6-dione, 3,7-dihydro-1-hexyl-3,7-dimethyl-; Cosadon; Cosaldon; 1-Hexyl-3,7-dimethylxanthine; Hexyltheobromine; 1-Hexyltheobromine; Pentifyllin; SK 7; Theobromine, 1-hexyl-; 1-Hexyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione; 3,7-Dimethyl-1-hexyl-1H,3H-purin-2,6-dione; SK 7 (pharmaceutical)
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• Information on this page:
  • IR Spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
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IR 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Normal alkane RI, non-polar column, custom temperature program

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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.

Musumarra, Scarlata, et al., 1987
Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 1987, 11, 4, 154-163, https://doi.org/10.1093/jat/11.4.154 . [all data]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [all data]

Notes

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