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

Systemtic Name: 3-methyl-8-(3-oxidanylpropylsulfanyl)-7-(3-phenoxypropyl)purine-2,6-dione Openeye Name: 8-(3-hydroxypropylsulfanyl)-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione CAS Name: 8-(3-hydroxypropylthio)-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione IUPAC Name: 8-(3-hydroxypropylsulfanyl)-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione Traditional Name: 8-(3-hydroxypropylthio)-3-methyl-7-(3-phenoxypropyl)xanthine Formula: C18H22N4O4S MolecularWeight: 390.45668

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCO)CCCOC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCO)CCCOC3=CC=CC=C3

InChI

InChI=1S/C18H22N4O4S/c1-21-15-14(16(24)20-17(21)25)22(18(19-15)27-12-6-10-23)9-5-11-26-13-7-3-2-4-8-13/h2-4,7-8,23H,5-6,9-12H2,1H3,(H,20,24,25)