1-[(4-bromophenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 1-[(4-bromophenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 1-[(4-bromophenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 1-[(4-bromophenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 1-[(4-bromophenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 1-(4-bromobenzyl)-3-butyl-8-methylol-7-propyl-xanthine Formula: C20H25BrN4O3 MolecularWeight: 449.3415

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=C(C=C3)Br)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=C(C=C3)Br)N(C(=N2)CO)CCC

InChI

InChI=1S/C20H25BrN4O3/c1-3-5-11-24-18-17(23(10-4-2)16(13-26)22-18)19(27)25(20(24)28)12-14-6-8-15(21)9-7-14/h6-9,26H,3-5,10-13H2,1-2H3