3,7-dibutyl-1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl]purine-2,6-dione

Systemtic Name: 3,7-dibutyl-1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 3,7-dibutyl-1-[2-[2,5-dimethyl-1-(2-thienylmethyl)pyrrol-3-yl]-2-oxo-ethyl]purine-2,6-dione CAS Name: 3,7-dibutyl-1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-2-oxoethyl]purine-2,6-dione IUPAC Name: 3,7-dibutyl-1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]purine-2,6-dione Traditional Name: 3,7-dibutyl-1-[2-[2,5-dimethyl-1-(2-thenyl)pyrrol-3-yl]-2-keto-ethyl]xanthine Formula: C26H33N5O3S MolecularWeight: 495.63692

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCCC)CC(=O)C3=C(N(C(=C3)C)CC4=CC=CS4)C

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCCC)CC(=O)C3=C(N(C(=C3)C)CC4=CC=CS4)C

InChI

InChI=1S/C26H33N5O3S/c1-5-7-11-28-17-27-24-23(28)25(33)31(26(34)29(24)12-8-6-2)16-22(32)21-14-18(3)30(19(21)4)15-20-10-9-13-35-20/h9-10,13-14,17H,5-8,11-12,15-16H2,1-4H3