8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(3-methylbenzyl)xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CCO)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CCO)N(C(=O)NC3=O)C

InChI

InChI=1S/C20H26N6O3/c1-14-4-3-5-15(12-14)13-26-16-17(23(2)20(29)22-18(16)28)21-19(26)25-8-6-24(7-9-25)10-11-27/h3-5,12,27H,6-11,13H2,1-2H3,(H,22,28,29)/p+1