7-cyclopentyl-1-[(2S)-1-(4-ethylphenyl)-1-oxidanylidene-propan-2-yl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-cyclopentyl-1-[(2S)-1-(4-ethylphenyl)-1-oxidanylidene-propan-2-yl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-cyclopentyl-1-[(1S)-2-(4-ethylphenyl)-1-methyl-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-cyclopentyl-1-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-cyclopentyl-1-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]purine-2,6-dione Traditional Name: 3-benzyl-7-cyclopentyl-1-[(1S)-2-(4-ethylphenyl)-2-keto-1-methyl-ethyl]xanthine Formula: C28H30N4O3 MolecularWeight: 470.5628

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)C(C)N2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)[C@H](C)N2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

InChI

InChI=1S/C28H30N4O3/c1-3-20-13-15-22(16-14-20)25(33)19(2)32-27(34)24-26(29-18-31(24)23-11-7-8-12-23)30(28(32)35)17-21-9-5-4-6-10-21/h4-6,9-10,13-16,18-19,23H,3,7-8,11-12,17H2,1-2H3/t19-/m0/s1