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

Systemtic Name: 8-(hexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(hexylamino)-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(hexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(hexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(hexylamino)-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C21H29N5O2 MolecularWeight: 383.48726

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCCCNC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C21H29N5O2/c1-5-6-7-8-12-22-20-23-18-17(19(27)25(4)21(28)24(18)3)26(20)14-16-11-9-10-15(2)13-16/h9-11,13H,5-8,12,14H2,1-4H3,(H,22,23)