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

Systemtic Name: 8-(3-azanylazepan-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(3-aminoazepan-1-yl)-3-methyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 8-(3-amino-1-azepanyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-aminoazepan-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminoazepan-1-yl)-3-methyl-7-(2-methylbenzyl)xanthine Formula: C20H26N6O2 MolecularWeight: 382.45944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2N4CCCCC(C4)N)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2N4CCCCC(C4)N)N(C(=O)NC3=O)C

InChI

InChI=1S/C20H26N6O2/c1-13-7-3-4-8-14(13)11-26-16-17(24(2)20(28)23-18(16)27)22-19(26)25-10-6-5-9-15(21)12-25/h3-4,7-8,15H,5-6,9-12,21H2,1-2H3,(H,23,27,28)