3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(3-propan-2-yloxypropylamino)purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(3-propan-2-yloxypropylamino)purine-2,6-dione Openeye Name: 8-(3-isopropoxypropylamino)-3,7-dimethyl-1-(p-tolylmethyl)purine-2,6-dione CAS Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(3-propan-2-yloxypropylamino)purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(3-propan-2-yloxypropylamino)purine-2,6-dione Traditional Name: 8-(3-isopropoxypropylamino)-3,7-dimethyl-1-(4-methylbenzyl)xanthine Formula: C21H29N5O3 MolecularWeight: 399.48666

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)NCCCOC(C)C)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)NCCCOC(C)C)N(C2=O)C

InChI

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