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1-BUTYL-8-[4-(CYANOMETHYL)-PHENYL]-XANTHINE

View entire compound with spectra: 1 NMR

1-BUTYL-8-[4-(CYANOMETHYL)-PHENYL]-XANTHINE
SpectraBase Compound ID 71AGE3T1azL
InChI InChI=1S/C17H17N5O2/c1-2-3-10-22-16(23)13-15(21-17(22)24)20-14(19-13)12-6-4-11(5-7-12)8-9-18/h4-7H,2-3,8,10H2,1H3,(H,19,20)(H,21,24)
InChIKey UFQRMJUUVFHWTM-UHFFFAOYSA-N
Mol Weight 323.36 g/mol
Molecular Formula C17H17N5O2
Exact Mass 323.138225 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID M5Q0CQzLgL
Name 1-BUTYL-8-[4-(CYANOMETHYL)-PHENYL]-XANTHINE
Compound Number 26
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C17H17N5O2
InChI InChI=1S/C17H17N5O2/c1-2-3-10-22-16(23)13-15(21-17(22)24)20-14(19-13)12-6-4-11(5-7-12)8-9-18/h4-7H,2-3,8,10H2,1H3,(H,19,20)(H,21,24)
InChIKey UFQRMJUUVFHWTM-UHFFFAOYSA-N
Literature Reference Author A.M.HAYALLAH,J.SANDOVAL-RAMIREZ,U.REITH,U.SCHOBERT,B.PREISS, B.SCHUMACHER,J.W.DAL
Literature Reference Citation J.MED.CHEM.,45,1500(2002)
Literature Reference DOI 10.1021/jm011049y
Molecular Weight 323.354 g/mol
Sample ID 64307
Solvent DMSO-D6