1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(4-morpholin-4-iumylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(3-methylbenzyl)-8-(morpholin-4-ium-4-ylmethyl)xanthine Formula: C20H26N5O3+ MolecularWeight: 384.45214

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N5O3/c1-14-5-4-6-15(11-14)12-25-16(13-24-7-9-28-10-8-24)21-18-17(25)19(26)23(3)20(27)22(18)2/h4-6,11H,7-10,12-13H2,1-3H3/p+1