1-[2-(4-ethylphenyl)-2-oxidanylidene-ethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(4-ethylphenyl)-2-oxidanylidene-ethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[2-(4-ethylphenyl)-2-oxo-ethyl]-7-(2-methoxyethyl)purine-2,6-dione CAS Name: 1-[2-(4-ethylphenyl)-2-oxoethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(4-ethylphenyl)-2-oxoethyl]-7-(2-methoxyethyl)purine-2,6-dione Traditional Name: 3-benzyl-1-[2-(4-ethylphenyl)-2-keto-ethyl]-7-(2-methoxyethyl)xanthine Formula: C25H26N4O4 MolecularWeight: 446.49834

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)CN2C(=O)C3=C(N=CN3CCOC)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)CN2C(=O)C3=C(N=CN3CCOC)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C25H26N4O4/c1-3-18-9-11-20(12-10-18)21(30)16-29-24(31)22-23(26-17-27(22)13-14-33-2)28(25(29)32)15-19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3