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7-[4-(2-Nitroimidazol-1-yl)butyl]theophylline [3,7-dihydro-1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]-1H-purine-2,6-dione

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

7-[4-(2-Nitroimidazol-1-yl)butyl]theophylline [3,7-dihydro-1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]-1H-purine-2,6-dione
SpectraBase Compound ID HSiarYEYbPi
InChI InChI=1S/C14H17N7O4/c1-17-11-10(12(22)18(2)14(17)23)20(9-16-11)7-4-3-6-19-8-5-15-13(19)21(24)25/h5,8-9H,3-4,6-7H2,1-2H3
InChIKey WMZHJZFCFREAFU-UHFFFAOYSA-N
Mol Weight 347.34 g/mol
Molecular Formula C14H17N7O4
Exact Mass 347.134202 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 62SvvjkUKF0
Name 7-[4-(2-Nitroimidazol-1-yl)butyl]theophylline [3,7-dihydro-1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]-1H-purine-2,6-dione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 347.134202051 u
Formula C14H17N7O4
InChI InChI=1S/C14H17N7O4/c1-17-11-10(12(22)18(2)14(17)23)20(9-16-11)7-4-3-6-19-8-5-15-13(19)21(24)25/h5,8-9H,3-4,6-7H2,1-2H3
InChIKey WMZHJZFCFREAFU-UHFFFAOYSA-N
Molecular Weight 347.335 g/mol
SMILES C12=C(C(=O)N(C(N2C)=O)C)N(CCCCN2C(N(=O)=O)=NC=C2)C=N1