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

Systemtic Name: 1-[2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxo-ethyl]-7-ethyl-purine-2,6-dione CAS Name: 1-[2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-benzyl-1-[2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-keto-ethyl]-7-ethyl-xanthine Formula: C25H29N5O3 MolecularWeight: 447.52946

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=CC(=C1C)C(=O)CN2C(=O)C3=C(N=CN3CC)N(C2=O)CC4=CC=CC=C4)C

Isomeric SMILES

CCCN1C(=CC(=C1C)C(=O)CN2C(=O)C3=C(N=CN3CC)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C25H29N5O3/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/h7-11,13,16H,5-6,12,14-15H2,1-4H3