1-[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 1-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl]-3-benzyl-7-ethyl-purine-2,6-dione CAS Name: 1-[2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione Traditional Name: 1-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl]-3-benzyl-7-ethyl-xanthine Formula: C25H27N5O3 MolecularWeight: 445.51358

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=C(N(C(=C4)C)CC=C)C

Isomeric SMILES

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=C(N(C(=C4)C)CC=C)C

InChI

InChI=1S/C25H27N5O3/c1-5-12-28-17(3)13-20(18(28)4)21(31)15-30-24(32)22-23(26-16-27(22)6-2)29(25(30)33)14-19-10-8-7-9-11-19/h5,7-11,13,16H,1,6,12,14-15H2,2-4H3