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

Systemtic Name: 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-(4-morpholin-4-iumylmethyl)-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-(3-phenylpropyl)xanthine Formula: C20H26N5O3+ MolecularWeight: 384.45214

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCOCC3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCOCC3)CCCC4=CC=CC=C4

InChI

InChI=1S/C20H25N5O3/c1-23-18-17(19(26)22-20(23)27)25(9-5-8-15-6-3-2-4-7-15)16(21-18)14-24-10-12-28-13-11-24/h2-4,6-7H,5,8-14H2,1H3,(H,22,26,27)/p+1