6-(phenylmethylsulfanyl)purin-9-ide-8-sulfonate

Systemtic Name: 6-(phenylmethylsulfanyl)purin-9-ide-8-sulfonate Openeye Name: 6-benzylsulfanylpurin-9-ide-8-sulfonate CAS Name: 6-(phenylmethylthio)-8-purin-9-idesulfonate IUPAC Name: 6-benzylsulfanylpurin-9-ide-8-sulfonate Traditional Name: 6-(benzylthio)purin-9-ide-8-sulfonate Formula: C12H8N4O3S2-2 MolecularWeight: 320.34692

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NC=NC3=C2N=C([N-]3)S(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NC=NC3=C2N=C([N-]3)S(=O)(=O)[O-]

InChI

InChI=1S/C12H9N4O3S2/c17-21(18,19)12-15-9-10(16-12)13-7-14-11(9)20-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H-,13,14,15,16,17,18,19)/q-1/p-1