3-methyl-8-phenacylsulfanyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-phenacylsulfanyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-phenacylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-8-(phenacylthio)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-(phenacylthio)xanthine Formula: C21H18N4O3S MolecularWeight: 406.45762

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C21H18N4O3S/c1-24-18-17(19(27)23-20(24)28)25(12-14-8-4-2-5-9-14)21(22-18)29-13-16(26)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,23,27,28)