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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Openeye Name: 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-morpholin-4-iumylmethyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(morpholin-4-ium-4-ylmethyl)xanthine Formula: C19H24N5O3+ MolecularWeight: 370.42556

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C(=NC3=C2C(=O)NC(=O)N3C)C[NH+]4CCOCC4

Isomeric SMILES

CC1=CC(=CC=C1)CN2C(=NC3=C2C(=O)NC(=O)N3C)C[NH+]4CCOCC4

InChI

InChI=1S/C19H23N5O3/c1-13-4-3-5-14(10-13)11-24-15(12-23-6-8-27-9-7-23)20-17-16(24)18(25)21-19(26)22(17)2/h3-5,10H,6-9,11-12H2,1-2H3,(H,21,25,26)/p+1