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3-methyl-7-octyl-8-phenethylsulfanyl-purine-2,6-dione

3-methyl-7-octyl-8-phenethylsulfanyl-purine-2,6-dione

Systemtic Name:3-methyl-7-octyl-8-phenethylsulfanyl-purine-2,6-dione
Openeye Name:3-methyl-7-octyl-8-phenethylsulfanyl-purine-2,6-dione
CAS Name:3-methyl-7-octyl-8-(phenethylthio)purine-2,6-dione
IUPAC Name:3-methyl-7-octyl-8-phenethylsulfanylpurine-2,6-dione
Traditional Name:3-methyl-7-octyl-8-(phenethylthio)xanthine
Formula: C22H30N4O2S
MolecularWeight: 414.5642
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C


Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C


InChI

InChI=1S/C22H30N4O2S/c1-3-4-5-6-7-11-15-26-18-19(25(2)21(28)24-20(18)27)23-22(26)29-16-14-17-12-9-8-10-13-17/h8-10,12-13H,3-7,11,14-16H2,1-2H3,(H,24,27,28)


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