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9-BENZYL-6-CARBAMOYL-2,2-DIMETHYL-1,2-DIHYDRO-PURINIUM-TRIFLUOROMETHANE-SULFONATE

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9-BENZYL-6-CARBAMOYL-2,2-DIMETHYL-1,2-DIHYDRO-PURINIUM-TRIFLUOROMETHANE-SULFONATE
SpectraBase Compound ID 41m5wOs5Lz1
InChI InChI=1S/C15H17N5O.CHF3O3S/c1-15(2)18-11(13(16)21)12-14(19-15)20(9-17-12)8-10-6-4-3-5-7-10;2-1(3,4)8(5,6)7/h3-7,9,18H,8H2,1-2H3,(H2,16,21);(H,5,6,7)
InChIKey CLIRABZZSIHBDM-UHFFFAOYSA-N
Mol Weight 433.41 g/mol
Molecular Formula C16H18F3N5O4S
Exact Mass 433.10316 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JF26IemM11P
Name 9-BENZYL-6-CARBAMOYL-2,2-DIMETHYL-1,2-DIHYDRO-PURINIUM-TRIFLUOROMETHANE-SULFONATE
Compound Number 10
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C16H18F3N5O4S
InChI InChI=1S/C15H17N5O.CHF3O3S/c1-15(2)18-11(13(16)21)12-14(19-15)20(9-17-12)8-10-6-4-3-5-7-10;2-1(3,4)8(5,6)7/h3-7,9,18H,8H2,1-2H3,(H2,16,21);(H,5,6,7)
InChIKey CLIRABZZSIHBDM-UHFFFAOYSA-N
Literature Reference Author M.J.ALVES,M.F.J.R.P.PROENCA,B.L.BOOTH
Literature Reference Citation J.HETCYCL.CHEM.,31,345(1994)
Literature Reference DOI 10.1002/jhet.5570310215
Molecular Weight 433.405 g/mol
Solvent DMSO-D6
Source File Reference UWCS18452