2-[(4-nitrophenyl)methylsulfanyl]-3,7-dihydropurin-6-one

Systemtic Name: 2-[(4-nitrophenyl)methylsulfanyl]-3,7-dihydropurin-6-one Openeye Name: 2-[(4-nitrophenyl)methylsulfanyl]-3,7-dihydropurin-6-one CAS Name: 2-[(4-nitrophenyl)methylthio]-3,7-dihydropurin-6-one IUPAC Name: 2-[(4-nitrophenyl)methylsulfanyl]-3,7-dihydropurin-6-one Traditional Name: 2-[(4-nitrobenzyl)thio]-3,7-dihydropurin-6-one Formula: C12H9N5O3S MolecularWeight: 303.29656

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NC(=O)C3=C(N2)N=CN3)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CSC2=NC(=O)C3=C(N2)N=CN3)[N+](=O)[O-]

InChI

InChI=1S/C12H9N5O3S/c18-11-9-10(14-6-13-9)15-12(16-11)21-5-7-1-3-8(4-2-7)17(19)20/h1-4,6H,5H2,(H2,13,14,15,16,18)