9-butyl-6-[(4-nitrophenyl)methylsulfanyl]purin-2-amine

Systemtic Name: 9-butyl-6-[(4-nitrophenyl)methylsulfanyl]purin-2-amine Openeye Name: 9-butyl-6-[(4-nitrophenyl)methylsulfanyl]purin-2-amine CAS Name: 9-butyl-6-[(4-nitrophenyl)methylthio]-2-purinamine IUPAC Name: 9-butyl-6-[(4-nitrophenyl)methylsulfanyl]purin-2-amine Traditional Name: [9-butyl-6-[(4-nitrobenzyl)thio]purin-2-yl]amine Formula: C16H18N6O2S MolecularWeight: 358.41812

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1N=C(N=C2SCC3=CC=C(C=C3)[N+](=O)[O-])N

Isomeric SMILES

CCCCN1C=NC2=C1N=C(N=C2SCC3=CC=C(C=C3)[N+](=O)[O-])N

InChI

InChI=1S/C16H18N6O2S/c1-2-3-8-21-10-18-13-14(21)19-16(17)20-15(13)25-9-11-4-6-12(7-5-11)22(23)24/h4-7,10H,2-3,8-9H2,1H3,(H2,17,19,20)