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

Systemtic Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(4-morpholin-4-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-3-methyl-8-(morpholin-4-ium-4-ylmethyl)xanthine Formula: C18H21ClN5O3+ MolecularWeight: 390.84404

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCOCC3)CC4=CC(=CC=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCOCC3)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C18H20ClN5O3/c1-22-16-15(17(25)21-18(22)26)24(10-12-3-2-4-13(19)9-12)14(20-16)11-23-5-7-27-8-6-23/h2-4,9H,5-8,10-11H2,1H3,(H,21,25,26)/p+1