7-hexyl-1,3-dimethyl-8-phenacylsulfanyl-purine-2,6-dione

Systemtic Name: 7-hexyl-1,3-dimethyl-8-phenacylsulfanyl-purine-2,6-dione Openeye Name: 7-hexyl-1,3-dimethyl-8-phenacylsulfanyl-purine-2,6-dione CAS Name: 7-hexyl-1,3-dimethyl-8-(phenacylthio)purine-2,6-dione IUPAC Name: 7-hexyl-1,3-dimethyl-8-phenacylsulfanylpurine-2,6-dione Traditional Name: 7-hexyl-1,3-dimethyl-8-(phenacylthio)xanthine Formula: C21H26N4O3S MolecularWeight: 414.52114

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C21H26N4O3S/c1-4-5-6-10-13-25-17-18(23(2)21(28)24(3)19(17)27)22-20(25)29-14-16(26)15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3