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4-{[(2-amino-6-hydroxy-7H-purin-8-yl)sulfanyl]methyl}benzonitrile, 3tms

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4-{[(2-amino-6-hydroxy-7H-purin-8-yl)sulfanyl]methyl}benzonitrile, 3tms
SpectraBase Compound ID 6CB4UuVzu2b
InChI InChI=1S/C22H34N6OSSi3/c1-31(2,3)27-21-24-19-18(20(26-21)29-33(7,8)9)28(32(4,5)6)22(25-19)30-15-17-12-10-16(14-23)11-13-17/h10-13H,15H2,1-9H3,(H,24,26,27)
InChIKey CTXCULRXVZQUDS-UHFFFAOYSA-N
Mol Weight 514.9 g/mol
Molecular Formula C22H34N6OSSi3
Exact Mass 514.182261 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8IcMdBD2Y4F
Name 4-{[(2-amino-6-hydroxy-7H-purin-8-yl)sulfanyl]methyl}benzonitrile, 3tms
Comments Computed using HOSE algorithm
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Exact Mass 514.182260517 u
Formula C22H34N6OSSi3
InChI InChI=1S/C22H34N6OSSi3/c1-31(2,3)27-21-24-19-18(20(26-21)29-33(7,8)9)28(32(4,5)6)22(25-19)30-15-17-12-10-16(14-23)11-13-17/h10-13H,15H2,1-9H3,(H,24,26,27)
InChIKey CTXCULRXVZQUDS-UHFFFAOYSA-N
Molecular Weight 514.870 g/mol
SMILES C(C1=CC=C(C=C1)CSC=1N(C2=C(N1)N=C(N=C2O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)#N