3,7-dimethyl-8-[(3-methylphenyl)methylamino]-1-(5-oxidanylhexyl)purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-[(3-methylphenyl)methylamino]-1-(5-oxidanylhexyl)purine-2,6-dione Openeye Name: 1-(5-hydroxyhexyl)-3,7-dimethyl-8-(m-tolylmethylamino)purine-2,6-dione CAS Name: 1-(5-hydroxyhexyl)-3,7-dimethyl-8-[(3-methylphenyl)methylamino]purine-2,6-dione IUPAC Name: 1-(5-hydroxyhexyl)-3,7-dimethyl-8-[(3-methylphenyl)methylamino]purine-2,6-dione Traditional Name: 1-(5-hydroxyhexyl)-3,7-dimethyl-8-[(3-methylbenzyl)amino]xanthine Formula: C21H29N5O3 MolecularWeight: 399.48666

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CNC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CCCCC(C)O

Isomeric SMILES

CC1=CC(=CC=C1)CNC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CCCCC(C)O

InChI

InChI=1S/C21H29N5O3/c1-14-8-7-10-16(12-14)13-22-20-23-18-17(24(20)3)19(28)26(21(29)25(18)4)11-6-5-9-15(2)27/h7-8,10,12,15,27H,5-6,9,11,13H2,1-4H3,(H,22,23)