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7-(2,3-dihydroxypropyl)theophylline, mononicotinate

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

7-(2,3-dihydroxypropyl)theophylline, mononicotinate
SpectraBase Compound ID 2JVHPg3Ri7W
InChI InChI=1S/C10H14N4O4.C6H5NO2/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15;8-6(9)5-2-1-3-7-4-5/h5-6,15-16H,3-4H2,1-2H3;1-4H,(H,8,9)
InChIKey AFBHDSYEZLJHDA-UHFFFAOYSA-N
Mol Weight 377.36 g/mol
Molecular Formula C16H19N5O6
Exact Mass 377.133533 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID KStni3vnNlM
Name 7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE, MONONICOTINATE
Source of Sample Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C10H14N4O4 C6H5NO2
InChI InChI=1S/C10H14N4O4.C6H5NO2/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15;8-6(9)5-2-1-3-7-4-5/h5-6,15-16H,3-4H2,1-2H3;1-4H,(H,8,9)
InChIKey AFBHDSYEZLJHDA-UHFFFAOYSA-N
Molecular Weight 377.36
Solvent Polysol; Reference=TMS Spectrometer= Varian CFT-20
Synonyms THEOPHYLLINE, 7-/2,3-DIHYDROXYPROPYL/-, MONONICOTINATE