7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione

Systemtic Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(1-oxopropyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-1,3-dimethyl-8-(4-propionylpiperazino)xanthine Formula: C21H25BrN6O3 MolecularWeight: 489.3656

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)Br)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CCC(=O)N1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)Br)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H25BrN6O3/c1-4-16(29)26-9-11-27(12-10-26)20-23-18-17(19(30)25(3)21(31)24(18)2)28(20)13-14-5-7-15(22)8-6-14/h5-8H,4,9-13H2,1-3H3