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

Systemtic Name: 7-butyl-3-(2-methylpropyl)-1-[2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]purine-2,6-dione Openeye Name: 7-butyl-3-isobutyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]purine-2,6-dione CAS Name: 7-butyl-3-(2-methylpropyl)-1-[2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl]purine-2,6-dione IUPAC Name: 7-butyl-3-(2-methylpropyl)-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]purine-2,6-dione Traditional Name: 7-butyl-3-isobutyl-1-[2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]xanthine Formula: C22H31N5O3 MolecularWeight: 413.51324

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC(=O)C3=C(N(C(=C3)C)C)C

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC(=O)C3=C(N(C(=C3)C)C)C

InChI

InChI=1S/C22H31N5O3/c1-7-8-9-25-13-23-20-19(25)21(29)27(22(30)26(20)11-14(2)3)12-18(28)17-10-15(4)24(6)16(17)5/h10,13-14H,7-9,11-12H2,1-6H3