8-[(3-aminophenyl)methyl]-7-[2-(2-oxidanylbutylamino)ethyl]-3-phenethyl-1-propyl-purine-2,6-dione

Systemtic Name: 8-[(3-aminophenyl)methyl]-7-[2-(2-oxidanylbutylamino)ethyl]-3-phenethyl-1-propyl-purine-2,6-dione Openeye Name: 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-3-phenethyl-1-propyl-purine-2,6-dione CAS Name: 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-3-phenethyl-1-propylpurine-2,6-dione IUPAC Name: 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-3-phenethyl-1-propylpurine-2,6-dione Traditional Name: 8-(3-aminobenzyl)-7-[2-(2-hydroxybutylamino)ethyl]-3-phenethyl-1-propyl-xanthine Formula: C29H38N6O3 MolecularWeight: 518.65042

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2CCNCC(CC)O)CC3=CC(=CC=C3)N)N(C1=O)CCC4=CC=CC=C4

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CCNCC(CC)O)CC3=CC(=CC=C3)N)N(C1=O)CCC4=CC=CC=C4

InChI

InChI=1S/C29H38N6O3/c1-3-15-35-28(37)26-27(34(29(35)38)16-13-21-9-6-5-7-10-21)32-25(19-22-11-8-12-23(30)18-22)33(26)17-14-31-20-24(36)4-2/h5-12,18,24,31,36H,3-4,13-17,19-20,30H2,1-2H3