8-(3-azanylcycloheptyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(3-azanylcycloheptyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(3-aminocycloheptyl)-3-methyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 8-(3-aminocycloheptyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-aminocycloheptyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminocycloheptyl)-3-methyl-7-(2-methylbenzyl)xanthine Formula: C21H27N5O2 MolecularWeight: 381.47138

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C(=NC3=C2C(=O)NC(=O)N3C)C4CCCCC(C4)N

Isomeric SMILES

CC1=CC=CC=C1CN2C(=NC3=C2C(=O)NC(=O)N3C)C4CCCCC(C4)N

InChI

InChI=1S/C21H27N5O2/c1-13-7-3-4-9-15(13)12-26-17-19(25(2)21(28)24-20(17)27)23-18(26)14-8-5-6-10-16(22)11-14/h3-4,7,9,14,16H,5-6,8,10-12,22H2,1-2H3,(H,24,27,28)