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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CCO)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CCO)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H28N6O3/c1-15-4-6-16(7-5-15)14-27-17-18(23(2)21(30)24(3)19(17)29)22-20(27)26-10-8-25(9-11-26)12-13-28/h4-7,28H,8-14H2,1-3H3/p+1