3-methyl-7-pentyl-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-pentyl-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-3-methyl-7-pentyl-purine-2,6-dione CAS Name: 3-methyl-7-pentyl-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-3-methyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-8-(benzylthio)-3-methyl-xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H22N4O2S/c1-3-4-8-11-22-14-15(21(2)17(24)20-16(14)23)19-18(22)25-12-13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,20,23,24)