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7-hexyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione

7-hexyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione

Systemtic Name:7-hexyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione
Openeye Name:7-hexyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione
CAS Name:7-hexyl-3-methyl-8-(phenacylthio)purine-2,6-dione
IUPAC Name:7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione
Traditional Name:7-hexyl-3-methyl-8-(phenacylthio)xanthine
Formula: C20H24N4O3S
MolecularWeight: 400.49456
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C


Isomeric SMILES

CCCCCCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C


InChI

InChI=1S/C20H24N4O3S/c1-3-4-5-9-12-24-16-17(23(2)19(27)22-18(16)26)21-20(24)28-13-15(25)14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12-13H2,1-2H3,(H,22,26,27)


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