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Diethyl 4-(adenin-9-yl)-1,1-difluorobutan-phosphonate

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Diethyl 4-(adenin-9-yl)-1,1-difluorobutan-phosphonate
SpectraBase Compound ID 2Gl6KKRaBYO
InChI InChI=1S/C13H20F2N5O3P/c1-3-22-24(21,23-4-2)13(14,15)6-5-7-20-9-19-10-11(16)17-8-18-12(10)20/h8-9H,3-7H2,1-2H3,(H2,16,17,18)
InChIKey UKKHVKFHTFHNKF-UHFFFAOYSA-N
Mol Weight 363.31 g/mol
Molecular Formula C13H20F2N5O3P
Exact Mass 363.127183 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BRz5SuZ5d59
Name Diethyl 4-(adenin-9-yl)-1,1-difluorobutan-phosphonate
Comments Computed using HOSE algorithm
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Exact Mass 363.127182845 u
Formula C13H20F2N5O3P
InChI InChI=1S/C13H20F2N5O3P/c1-3-22-24(21,23-4-2)13(14,15)6-5-7-20-9-19-10-11(16)17-8-18-12(10)20/h8-9H,3-7H2,1-2H3,(H2,16,17,18)
InChIKey UKKHVKFHTFHNKF-UHFFFAOYSA-N
Molecular Weight 363.306 g/mol
SMILES C(CCCN1C=2N=CN=C(C2N=C1)N)(P(OCC)(OCC)=O)(F)F