3-methyl-8-[[(2R)-oxiran-2-yl]methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-[[(2R)-oxiran-2-yl]methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 3-methyl-8-[[(2R)-oxiran-2-yl]methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-[[(2R)-2-oxiranyl]methylthio]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-[[(2R)-oxiran-2-yl]methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 3-methyl-8-[[(2R)-oxiran-2-yl]methylthio]-7-(3-phenylpropyl)xanthine Formula: C18H20N4O3S MolecularWeight: 372.4414

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3CO3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC[C@H]3CO3)CCCC4=CC=CC=C4

InChI

InChI=1S/C18H20N4O3S/c1-21-15-14(16(23)20-17(21)24)22(18(19-15)26-11-13-10-25-13)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,20,23,24)/t13-/m1/s1