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

Systemtic Name: 7-butyl-1-[2-oxidanylidene-2-(1H-pyrrol-2-yl)ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]purine-2,6-dione CAS Name: 7-butyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-1-[2-keto-2-(1H-pyrrol-2-yl)ethyl]xanthine Formula: C22H23N5O3 MolecularWeight: 405.44972

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=CN4

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=CN4

InChI

InChI=1S/C22H23N5O3/c1-2-3-12-25-15-24-20-19(25)21(29)27(14-18(28)17-10-7-11-23-17)22(30)26(20)13-16-8-5-4-6-9-16/h4-11,15,23H,2-3,12-14H2,1H3