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

Systemtic Name: 8-(3-imidazol-1-ylpropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(3-imidazol-1-ylpropylamino)-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-[3-(1-imidazolyl)propylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-imidazol-1-ylpropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(3-imidazol-1-ylpropylamino)-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C21H25N7O2 MolecularWeight: 407.4689

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2NCCCN4C=CN=C4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2NCCCN4C=CN=C4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H25N7O2/c1-15-5-7-16(8-6-15)13-28-17-18(25(2)21(30)26(3)19(17)29)24-20(28)23-9-4-11-27-12-10-22-14-27/h5-8,10,12,14H,4,9,11,13H2,1-3H3,(H,23,24)