methyl 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benzoate

Systemtic Name: methyl 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benzoate Openeye Name: methyl 4-[(6-thioxo-3H-purin-9-yl)methyl]benzoate CAS Name: 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benzoate Traditional Name: 4-[(6-thioxo-3H-purin-9-yl)methyl]benzoic acid methyl ester Formula: C14H12N4O2S MolecularWeight: 300.33568

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2C=NC3=C2NC=NC3=S

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2C=NC3=C2NC=NC3=S

InChI

InChI=1S/C14H12N4O2S/c1-20-14(19)10-4-2-9(3-5-10)6-18-8-17-11-12(18)15-7-16-13(11)21/h2-5,7-8H,6H2,1H3,(H,15,16,21)