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7-(2-Hydroxyethyl)theophylline, mononicotinate

View entire compound with spectra: 2 NMR, 1 FTIR, and 2 UV-Vis

7-(2-Hydroxyethyl)theophylline, mononicotinate
SpectraBase Compound ID LGvFmJfeEVp
InChI InChI=1S/C9H12N4O3.C6H5NO2/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7;8-6(9)5-2-1-3-7-4-5/h5,14H,3-4H2,1-2H3;1-4H,(H,8,9)
InChIKey VDEGCIURKGTHCO-UHFFFAOYSA-N
Mol Weight 347.33 g/mol
Molecular Formula C15H17N5O5
Exact Mass 347.122969 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 447zo9BRckg
Name 7-(2-Hydroxyethyl)theophylline, mononicotinate
Comments Computed using HOSE algorithm
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Exact Mass 347.122968662 u
Formula C15H17N5O5
InChI InChI=1S/C9H12N4O3.C6H5NO2/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7;8-6(9)5-2-1-3-7-4-5/h5,14H,3-4H2,1-2H3;1-4H,(H,8,9)
InChIKey VDEGCIURKGTHCO-UHFFFAOYSA-N
Molecular Weight 347.331 g/mol
SMILES OC(C1=CN=CC=C1)=O.OCCN1C=NC=2N(C(N(C(C12)=O)C)=O)C