2-butylsulfanyl-9-[(2-chloranyl-5-nitro-phenyl)methyl]purin-6-amine

Systemtic Name: 2-butylsulfanyl-9-[(2-chloranyl-5-nitro-phenyl)methyl]purin-6-amine Openeye Name: 2-butylsulfanyl-9-[(2-chloro-5-nitro-phenyl)methyl]purin-6-amine CAS Name: 2-(butylthio)-9-[(2-chloro-5-nitrophenyl)methyl]-6-purinamine IUPAC Name: 2-butylsulfanyl-9-[(2-chloro-5-nitrophenyl)methyl]purin-6-amine Traditional Name: [2-(butylthio)-9-(2-chloro-5-nitro-benzyl)purin-6-yl]amine Formula: C16H17ClN6O2S MolecularWeight: 392.86318

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17ClN6O2S/c1-2-3-6-26-16-20-14(18)13-15(21-16)22(9-19-13)8-10-7-11(23(24)25)4-5-12(10)17/h4-5,7,9H,2-3,6,8H2,1H3,(H2,18,20,21)