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2-[(2-Amino-6-hydroxy-7H-purin-8-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone, 3tms

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2-[(2-Amino-6-hydroxy-7H-purin-8-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone, 3tms
SpectraBase Compound ID 2FRQuPxODcd
InChI InChI=1S/C23H37N5O3SSi3/c1-30-17-13-11-16(12-14-17)18(29)15-32-23-25-20-19(28(23)34(5,6)7)21(31-35(8,9)10)26-22(24-20)27-33(2,3)4/h11-14H,15H2,1-10H3,(H,24,26,27)
InChIKey OWVFCIMNZLZBLC-UHFFFAOYSA-N
Mol Weight 547.9 g/mol
Molecular Formula C23H37N5O3SSi3
Exact Mass 547.192491 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KN8Hn14oWBN
Name 2-[(2-Amino-6-hydroxy-7H-purin-8-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone, 3tms
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 547.192490847 u
Formula C23H37N5O3SSi3
InChI InChI=1S/C23H37N5O3SSi3/c1-30-17-13-11-16(12-14-17)18(29)15-32-23-25-20-19(28(23)34(5,6)7)21(31-35(8,9)10)26-22(24-20)27-33(2,3)4/h11-14H,15H2,1-10H3,(H,24,26,27)
InChIKey OWVFCIMNZLZBLC-UHFFFAOYSA-N
Molecular Weight 547.896 g/mol
SMILES C=1(N(C2=C(N1)N=C(N=C2O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)SCC(=O)C1=CC=C(OC)C=C1