2-butylsulfanyl-9-[(3-nitrophenyl)methyl]purin-6-amine

Systemtic Name: 2-butylsulfanyl-9-[(3-nitrophenyl)methyl]purin-6-amine Openeye Name: 2-butylsulfanyl-9-[(3-nitrophenyl)methyl]purin-6-amine CAS Name: 2-(butylthio)-9-[(3-nitrophenyl)methyl]-6-purinamine IUPAC Name: 2-butylsulfanyl-9-[(3-nitrophenyl)methyl]purin-6-amine Traditional Name: [2-(butylthio)-9-(3-nitrobenzyl)purin-6-yl]amine Formula: C16H18N6O2S MolecularWeight: 358.41812

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(C(=N1)N)N=CN2CC3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCSC1=NC2=C(C(=N1)N)N=CN2CC3=CC(=CC=C3)[N+](=O)[O-]

InChI

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