7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Openeye Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(4-morpholin-4-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Traditional Name: 7-(2,5-dimethylbenzyl)-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)xanthine Formula: C21H28N5O3+ MolecularWeight: 398.47872

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N5O3/c1-14-5-6-15(2)16(11-14)12-26-17(13-25-7-9-29-10-8-25)22-19-18(26)20(27)24(4)21(28)23(19)3/h5-6,11H,7-10,12-13H2,1-4H3/p+1