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

Systemtic Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-(4-morpholin-4-iumylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(2-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=C1CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)C[NH+]4CCOCC4

Isomeric SMILES

CC1=CC=CC=C1CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)C[NH+]4CCOCC4

InChI

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