3-methyl-7-[(3-methylphenyl)methyl]-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Openeye Name: 3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[3-(4-morpholin-4-iumyl)propylamino]purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(3-morpholin-4-ium-4-ylpropylamino)xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2NCCC[NH+]4CCOCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2NCCC[NH+]4CCOCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C21H28N6O3/c1-15-5-3-6-16(13-15)14-27-17-18(25(2)21(29)24-19(17)28)23-20(27)22-7-4-8-26-9-11-30-12-10-26/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,22,23)(H,24,28,29)/p+1