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

Systemtic Name: 7-butyl-1-[2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]purine-2,6-dione CAS Name: 7-butyl-1-[2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-1-[2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]xanthine Formula: C25H29N5O3 MolecularWeight: 447.52946

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=C(N(C(=C4)C)C)C

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=C(N(C(=C4)C)C)C

InChI

InChI=1S/C25H29N5O3/c1-5-6-12-28-16-26-23-22(28)24(32)30(15-21(31)20-13-17(2)27(4)18(20)3)25(33)29(23)14-19-10-8-7-9-11-19/h7-11,13,16H,5-6,12,14-15H2,1-4H3