4-(7H-purin-6-ylsulfanylmethyl)benzoate

Systemtic Name: 4-(7H-purin-6-ylsulfanylmethyl)benzoate Openeye Name: 4-(7H-purin-6-ylsulfanylmethyl)benzoate CAS Name: 4-[(7H-purin-6-ylthio)methyl]benzoate IUPAC Name: 4-(7H-purin-6-ylsulfanylmethyl)benzoate Traditional Name: 4-[(7H-purin-6-ylthio)methyl]benzoate Formula: C13H9N4O2S- MolecularWeight: 285.30116

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NC=NC3=C2NC=N3)C(=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CSC2=NC=NC3=C2NC=N3)C(=O)[O-]

InChI

InChI=1S/C13H10N4O2S/c18-13(19)9-3-1-8(2-4-9)5-20-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,18,19)(H,14,15,16,17)/p-1