3-methyl-8-[(4-methylphenyl)methylamino]-7-(2-oxidanyl-3-propan-2-yloxy-propyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-[(4-methylphenyl)methylamino]-7-(2-oxidanyl-3-propan-2-yloxy-propyl)purine-2,6-dione Openeye Name: 7-(2-hydroxy-3-isopropoxy-propyl)-3-methyl-8-(p-tolylmethylamino)purine-2,6-dione CAS Name: 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione IUPAC Name: 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione Traditional Name: 7-(2-hydroxy-3-isopropoxy-propyl)-3-methyl-8-[(4-methylbenzyl)amino]xanthine Formula: C20H27N5O4 MolecularWeight: 401.45948

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CNC2=NC3=C(N2CC(COC(C)C)O)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC=C(C=C1)CNC2=NC3=C(N2CC(COC(C)C)O)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H27N5O4/c1-12(2)29-11-15(26)10-25-16-17(24(4)20(28)23-18(16)27)22-19(25)21-9-14-7-5-13(3)6-8-14/h5-8,12,15,26H,9-11H2,1-4H3,(H,21,22)(H,23,27,28)