8-[(4-aminophenyl)methylsulfanyl]-3-methyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-[(4-aminophenyl)methylsulfanyl]-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[(4-aminophenyl)methylsulfanyl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[(4-aminophenyl)methylthio]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[(4-aminophenyl)methylsulfanyl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[(4-aminobenzyl)thio]-3-methyl-7-phenethyl-xanthine Formula: C21H21N5O2S MolecularWeight: 407.48874

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=C(C=C3)N)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=C(C=C3)N)CCC4=CC=CC=C4

InChI

InChI=1S/C21H21N5O2S/c1-25-18-17(19(27)24-20(25)28)26(12-11-14-5-3-2-4-6-14)21(23-18)29-13-15-7-9-16(22)10-8-15/h2-10H,11-13,22H2,1H3,(H,24,27,28)