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

Systemtic Name: 7-butyl-1-[2-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-1-[2-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-butyl-1-[2-(1-cyclopropyl-2,5-dimethyl-3-pyrrolyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-1-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-1-[2-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl]xanthine Formula: C27H31N5O3 MolecularWeight: 473.56674

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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)C5CC5)C

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=C(N(C(=C4)C)C5CC5)C

InChI

InChI=1S/C27H31N5O3/c1-4-5-13-29-17-28-25-24(29)26(34)31(27(35)30(25)15-20-9-7-6-8-10-20)16-23(33)22-14-18(2)32(19(22)3)21-11-12-21/h6-10,14,17,21H,4-5,11-13,15-16H2,1-3H3