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N-[6-[1,6-Dihydro-6-oxopurin-9-yl]heptyl]-N'-methyl-N'-nitrosourea

View entire compound with spectra: 1 NMR

N-[6-[1,6-Dihydro-6-oxopurin-9-yl]heptyl]-N'-methyl-N'-nitrosourea
SpectraBase Compound ID GSnELL1uueD
InChI InChI=1S/C14H21N7O3/c1-20(19-24)14(23)15-7-5-3-2-4-6-8-21-10-18-11-12(21)16-9-17-13(11)22/h9-10H,2-8H2,1H3,(H,15,23)(H,16,17,22)
InChIKey LZCFQBSDWSNUEH-UHFFFAOYSA-N
Mol Weight 335.37 g/mol
Molecular Formula C14H21N7O3
Exact Mass 335.170588 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8BYVbry31l1
Name N-[6-[1,6-Dihydro-6-oxopurin-9-yl]heptyl]-N'-methyl-N'-nitrosourea
Comments Computed using HOSE algorithm
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Exact Mass 335.170587561 u
Formula C14H21N7O3
InChI InChI=1S/C14H21N7O3/c1-20(19-24)14(23)15-7-5-3-2-4-6-8-21-10-18-11-12(21)16-9-17-13(11)22/h9-10H,2-8H2,1H3,(H,15,23)(H,16,17,22)
InChIKey LZCFQBSDWSNUEH-UHFFFAOYSA-N
Molecular Weight 335.368 g/mol
SMILES C12=C(C(NC=N2)=O)N=CN1CCCCCCCNC(=O)N(N=O)C