N-(4-bromophenyl)-2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanyl-ethanamide

Systemtic Name: N-(4-bromophenyl)-2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanyl-ethanamide Openeye Name: 2-(7-allyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanyl-N-(4-bromophenyl)acetamide CAS Name: N-(4-bromophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-8-purinyl)thio]acetamide IUPAC Name: N-(4-bromophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide Traditional Name: 2-[(7-allyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]-N-(4-bromophenyl)acetamide Formula: C18H18BrN5O3S MolecularWeight: 464.33622

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)NC3=CC=C(C=C3)Br)CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)NC3=CC=C(C=C3)Br)CC=C

InChI

InChI=1S/C18H18BrN5O3S/c1-4-9-24-14-15(22(2)18(27)23(3)16(14)26)21-17(24)28-10-13(25)20-12-7-5-11(19)6-8-12/h4-8H,1,9-10H2,2-3H3,(H,20,25)