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

Systemtic Name: 1-[2-(4-ethylphenyl)-2-oxidanylidene-ethyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[2-(4-ethylphenyl)-2-oxo-ethyl]-7-isopentyl-purine-2,6-dione CAS Name: 1-[2-(4-ethylphenyl)-2-oxoethyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(4-ethylphenyl)-2-oxoethyl]-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 3-benzyl-1-[2-(4-ethylphenyl)-2-keto-ethyl]-7-isoamyl-xanthine Formula: C27H30N4O3 MolecularWeight: 458.5521

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)CN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)CN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C27H30N4O3/c1-4-20-10-12-22(13-11-20)23(32)17-31-26(33)24-25(28-18-29(24)15-14-19(2)3)30(27(31)34)16-21-8-6-5-7-9-21/h5-13,18-19H,4,14-17H2,1-3H3