7-cyclopentyl-1-[2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-cyclopentyl-1-[2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-cyclopentyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]purine-2,6-dione CAS Name: 7-cyclopentyl-1-[2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-cyclopentyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-cyclopentyl-1-[2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]xanthine Formula: C26H29N5O3 MolecularWeight: 459.54016

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C)C)C(=O)CN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC(=C(N1C)C)C(=O)CN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

InChI

InChI=1S/C26H29N5O3/c1-17-13-21(18(2)28(17)3)22(32)15-30-25(33)23-24(27-16-31(23)20-11-7-8-12-20)29(26(30)34)14-19-9-5-4-6-10-19/h4-6,9-10,13,16,20H,7-8,11-12,14-15H2,1-3H3