3-methyl-7-phenethyl-8-(phenylazanylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-phenethyl-8-(phenylazanylmethyl)purine-2,6-dione Openeye Name: 8-(anilinomethyl)-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(anilinomethyl)-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(anilinomethyl)-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(anilinomethyl)-3-methyl-7-phenethyl-xanthine Formula: C21H21N5O2 MolecularWeight: 375.42374

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC=CC=C3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC=CC=C3)CCC4=CC=CC=C4

InChI

InChI=1S/C21H21N5O2/c1-25-19-18(20(27)24-21(25)28)26(13-12-15-8-4-2-5-9-15)17(23-19)14-22-16-10-6-3-7-11-16/h2-11,22H,12-14H2,1H3,(H,24,27,28)