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

Systemtic Name: 3-methyl-8-(3-oxidanylpropylsulfanyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(3-hydroxypropylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 8-(3-hydroxypropylthio)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(3-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-(3-hydroxypropylthio)-3-methyl-xanthine Formula: C16H18N4O3S MolecularWeight: 346.40412

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCO)CC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCO)CC3=CC=CC=C3

InChI

InChI=1S/C16H18N4O3S/c1-19-13-12(14(22)18-15(19)23)20(10-11-6-3-2-4-7-11)16(17-13)24-9-5-8-21/h2-4,6-7,21H,5,8-10H2,1H3,(H,18,22,23)