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4-[(1H-benzimidazol-2-ylmethyl)sulfanyl]-1-benzyl-1H-pyrazolo[3,4-d]pyrimidine

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4-[(1H-benzimidazol-2-ylmethyl)sulfanyl]-1-benzyl-1H-pyrazolo[3,4-d]pyrimidine
SpectraBase Compound ID 3pMxUgO2WC7
InChI InChI=1S/C20H16N6S/c1-2-6-14(7-3-1)11-26-19-15(10-23-26)20(22-13-21-19)27-12-18-24-16-8-4-5-9-17(16)25-18/h1-10,13H,11-12H2,(H,24,25)
InChIKey PJYOJYHBKFKUFA-UHFFFAOYSA-N
Mol Weight 372.45 g/mol
Molecular Formula C20H16N6S
Exact Mass 372.115716 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AeYeTw1NCez
Name 4-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-1-benzyl-1H-pyrazolo[3,4-D]pyrimidine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 372.115715713 u
Formula C20H16N6S
InChI InChI=1S/C20H16N6S/c1-2-6-14(7-3-1)11-26-19-15(10-23-26)20(22-13-21-19)27-12-18-24-16-8-4-5-9-17(16)25-18/h1-10,13H,11-12H2,(H,24,25)
InChIKey PJYOJYHBKFKUFA-UHFFFAOYSA-N
Molecular Weight 372.450 g/mol
SMILES N1C=2C=CC=CC2N=C1CSC=1C2=C(N(N=C2)CC2=CC=CC=C2)N=CN1