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

Systemtic Name: 1-[2-(5-bromanylthiophen-2-yl)-2-oxidanylidene-ethyl]-3,7-bis(phenylmethyl)purine-2,6-dione Openeye Name: 3,7-dibenzyl-1-[2-(5-bromo-2-thienyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 1-[2-(5-bromo-2-thiophenyl)-2-oxoethyl]-3,7-bis(phenylmethyl)purine-2,6-dione IUPAC Name: 3,7-dibenzyl-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3,7-dibenzyl-1-[2-(5-bromo-2-thienyl)-2-keto-ethyl]xanthine Formula: C25H19BrN4O3S MolecularWeight: 535.41236

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3CC4=CC=CC=C4)CC(=O)C5=CC=C(S5)Br

Isomeric SMILES

C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3CC4=CC=CC=C4)CC(=O)C5=CC=C(S5)Br

InChI

InChI=1S/C25H19BrN4O3S/c26-21-12-11-20(34-21)19(31)15-30-24(32)22-23(27-16-28(22)13-17-7-3-1-4-8-17)29(25(30)33)14-18-9-5-2-6-10-18/h1-12,16H,13-15H2