7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylsulfanyl)-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylsulfanyl)-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylsulfanyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylthio)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylsulfanyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(2-dimethylaminoethylthio)-1,3-dimethyl-xanthine Formula: C18H22BrN5O2S MolecularWeight: 452.36858

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN(C)C)CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN(C)C)CC3=CC(=CC=C3)Br

InChI

InChI=1S/C18H22BrN5O2S/c1-21(2)8-9-27-17-20-15-14(16(25)23(4)18(26)22(15)3)24(17)11-12-6-5-7-13(19)10-12/h5-7,10H,8-9,11H2,1-4H3