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

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

CCCCN1C2=C(C(=O)N(C1=O)CC(=O)C3=C(N(C(=C3)C)C)C)N(C=N2)CC4=CC=CC=C4

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC(=O)C3=C(N(C(=C3)C)C)C)N(C=N2)CC4=CC=CC=C4

InChI

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