7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(pentylthio)purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione Traditional Name: 8-(amylthio)-7-(3-bromobenzyl)-3-methyl-xanthine Formula: C18H21BrN4O2S MolecularWeight: 437.35394

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H21BrN4O2S/c1-3-4-5-9-26-18-20-15-14(16(24)21-17(25)22(15)2)23(18)11-12-7-6-8-13(19)10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H,21,24,25)