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

Systemtic Name: 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione CAS Name: 3-methyl-8-(4-morpholin-4-iumylmethyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-(morpholin-4-ium-4-ylmethyl)xanthine Formula: C18H22N5O3+ MolecularWeight: 356.39898

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N5O3/c1-21-16-15(17(24)20-18(21)25)23(11-13-5-3-2-4-6-13)14(19-16)12-22-7-9-26-10-8-22/h2-6H,7-12H2,1H3,(H,20,24,25)/p+1