1,3-dimethyl-8-(2-oxidanyl-1,2-diphenyl-ethyl)sulfanyl-7H-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(2-oxidanyl-1,2-diphenyl-ethyl)sulfanyl-7H-purine-2,6-dione Openeye Name: 8-(2-hydroxy-1,2-diphenyl-ethyl)sulfanyl-1,3-dimethyl-7H-purine-2,6-dione CAS Name: 8-[(2-hydroxy-1,2-diphenylethyl)thio]-1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 8-(2-hydroxy-1,2-diphenylethyl)sulfanyl-1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 8-[(2-hydroxy-1,2-diphenyl-ethyl)thio]-1,3-dimethyl-7H-purine-2,6-quinone Formula: C21H20N4O3S MolecularWeight: 408.4735

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SC(C3=CC=CC=C3)C(C4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SC(C3=CC=CC=C3)C(C4=CC=CC=C4)O

InChI

InChI=1S/C21H20N4O3S/c1-24-18-15(19(27)25(2)21(24)28)22-20(23-18)29-17(14-11-7-4-8-12-14)16(26)13-9-5-3-6-10-13/h3-12,16-17,26H,1-2H3,(H,22,23)