1,3,7-trimethyl-8-[(3-nitrophenyl)methylsulfanyl]purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-[(3-nitrophenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 1,3,7-trimethyl-8-[(3-nitrophenyl)methylsulfanyl]purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[(3-nitrophenyl)methylthio]purine-2,6-dione IUPAC Name: 1,3,7-trimethyl-8-[(3-nitrophenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 1,3,7-trimethyl-8-[(3-nitrobenzyl)thio]xanthine Formula: C15H15N5O4S MolecularWeight: 361.3757

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SCC3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C15H15N5O4S/c1-17-11-12(18(2)15(22)19(3)13(11)21)16-14(17)25-8-9-5-4-6-10(7-9)20(23)24/h4-7H,8H2,1-3H3