pentyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate

Systemtic Name: pentyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: pentyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylacetate CAS Name: 2-[[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-8-purinyl]thio]acetic acid pentyl ester IUPAC Name: pentyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate Traditional Name: 2-[[7-(3-bromobenzyl)-2,6-diketo-3-methyl-purin-8-yl]thio]acetic acid amyl ester Formula: C20H23BrN4O4S MolecularWeight: 495.39002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)CSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCOC(=O)CSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H23BrN4O4S/c1-3-4-5-9-29-15(26)12-30-20-22-17-16(18(27)23-19(28)24(17)2)25(20)11-13-7-6-8-14(21)10-13/h6-8,10H,3-5,9,11-12H2,1-2H3,(H,23,27,28)