8-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-(4-nitrophenyl)ethyl]purin-6-amine

Systemtic Name: 8-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-(4-nitrophenyl)ethyl]purin-6-amine Openeye Name: 8-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-(4-nitrophenyl)ethyl]purin-6-amine CAS Name: 8-(1,3-benzodioxol-5-ylthio)-9-[2-(4-nitrophenyl)ethyl]-6-purinamine IUPAC Name: 8-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-(4-nitrophenyl)ethyl]purin-6-amine Traditional Name: [8-(1,3-benzodioxol-5-ylthio)-9-[2-(4-nitrophenyl)ethyl]purin-6-yl]amine Formula: C20H16N6O4S MolecularWeight: 436.44384

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)SC3=NC4=C(N3CCC5=CC=C(C=C5)[N+](=O)[O-])N=CN=C4N

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)SC3=NC4=C(N3CCC5=CC=C(C=C5)[N+](=O)[O-])N=CN=C4N

InChI

InChI=1S/C20H16N6O4S/c21-18-17-19(23-10-22-18)25(8-7-12-1-3-13(4-2-12)26(27)28)20(24-17)31-14-5-6-15-16(9-14)30-11-29-15/h1-6,9-10H,7-8,11H2,(H2,21,22,23)