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

Systemtic Name: 8-(3-azanylazepan-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(3-aminoazepan-1-yl)-1,3-dimethyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 8-(3-amino-1-azepanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-aminoazepan-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminoazepan-1-yl)-1,3-dimethyl-7-(2-methylbenzyl)xanthine Formula: C21H28N6O2 MolecularWeight: 396.48602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2N4CCCCC(C4)N)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2N4CCCCC(C4)N)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H28N6O2/c1-14-8-4-5-9-15(14)12-27-17-18(24(2)21(29)25(3)19(17)28)23-20(27)26-11-7-6-10-16(22)13-26/h4-5,8-9,16H,6-7,10-13,22H2,1-3H3