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8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione

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8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID AO4Rcv1Qx9R
InChI InChI=1S/C22H23N5O3/c1-25(15-16-9-5-3-6-10-16)21-23-19-18(20(28)24-22(29)26(19)2)27(21)13-14-30-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,24,28,29)
InChIKey IFGPMCACUUNKDM-UHFFFAOYSA-N
Mol Weight 405.46 g/mol
Molecular Formula C22H23N5O3
Exact Mass 405.18009 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cfn4zes9DWV
Name 8-[Benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
Comments Computed using HOSE algorithm
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Exact Mass 405.180089618 u
Formula C22H23N5O3
InChI InChI=1S/C22H23N5O3/c1-25(15-16-9-5-3-6-10-16)21-23-19-18(20(28)24-22(29)26(19)2)27(21)13-14-30-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,24,28,29)
InChIKey IFGPMCACUUNKDM-UHFFFAOYSA-N
Molecular Weight 405.458 g/mol
SMILES N1C(C2=C(N(C1=O)C)N=C(N2CCOC=1C=CC=CC1)N(CC=1C=CC=CC1)C)=O