1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Openeye Name: 7-[(E)-cinnamyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-(4-morpholin-4-iumylmethyl)-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Traditional Name: 7-[(E)-cinnamyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)xanthine Formula: C21H26N5O3+ MolecularWeight: 396.46284

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCOCC3)CC=CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCOCC3)C/C=C/C4=CC=CC=C4

InChI

InChI=1S/C21H25N5O3/c1-23-19-18(20(27)24(2)21(23)28)26(10-6-9-16-7-4-3-5-8-16)17(22-19)15-25-11-13-29-14-12-25/h3-9H,10-15H2,1-2H3/p+1/b9-6+