S-(phenylmethyl) 3-methyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purine-8-carbothioate

Systemtic Name: S-(phenylmethyl) 3-methyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purine-8-carbothioate Openeye Name: S-benzyl 3-methyl-2,6-dioxo-7-(3-phenylpropyl)purine-8-carbothioate CAS Name: 3-methyl-2,6-dioxo-7-(3-phenylpropyl)-8-purinecarbothioic acid S-(phenylmethyl) ester IUPAC Name: S-benzyl 3-methyl-2,6-dioxo-7-(3-phenylpropyl)purine-8-carbothioate Traditional Name: 2,6-diketo-3-methyl-7-(3-phenylpropyl)purine-8-carbothioic acid S-benzyl ester Formula: C23H22N4O3S MolecularWeight: 434.51078

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C(=O)SCC3=CC=CC=C3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C(=O)SCC3=CC=CC=C3)CCCC4=CC=CC=C4

InChI

InChI=1S/C23H22N4O3S/c1-26-19-18(21(28)25-23(26)30)27(14-8-13-16-9-4-2-5-10-16)20(24-19)22(29)31-15-17-11-6-3-7-12-17/h2-7,9-12H,8,13-15H2,1H3,(H,25,28,30)