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7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione

View entire compound with spectra: 2 NMR

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID GJaXaX2tn5W
InChI InChI=1S/C20H22N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-5-2-6-10-25)11-12-30-20-21-13-7-3-4-8-14(13)29-20/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,23,27,28)
InChIKey WFHJNKKVOAVMGK-UHFFFAOYSA-N
Mol Weight 426.5 g/mol
Molecular Formula C20H22N6O3S
Exact Mass 426.14741 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6grq3TJZH1l
Name 7-[2-(1,3-Benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 426.147409763 u
Formula C20H22N6O3S
InChI InChI=1S/C20H22N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-5-2-6-10-25)11-12-30-20-21-13-7-3-4-8-14(13)29-20/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,23,27,28)
InChIKey WFHJNKKVOAVMGK-UHFFFAOYSA-N
Molecular Weight 426.495 g/mol
SMILES N1C(C2=C(N(C1=O)C)N=C(N2CCSC1=NC=2C=CC=CC2O1)N1CCCCC1)=O