2-butylsulfanyl-9-[(4,5-dimethoxy-2-nitro-phenyl)methyl]purin-6-amine

Systemtic Name: 2-butylsulfanyl-9-[(4,5-dimethoxy-2-nitro-phenyl)methyl]purin-6-amine Openeye Name: 2-butylsulfanyl-9-[(4,5-dimethoxy-2-nitro-phenyl)methyl]purin-6-amine CAS Name: 2-(butylthio)-9-[(4,5-dimethoxy-2-nitrophenyl)methyl]-6-purinamine IUPAC Name: 2-butylsulfanyl-9-[(4,5-dimethoxy-2-nitrophenyl)methyl]purin-6-amine Traditional Name: [2-(butylthio)-9-(4,5-dimethoxy-2-nitro-benzyl)purin-6-yl]amine Formula: C18H22N6O4S MolecularWeight: 418.47008

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H22N6O4S/c1-4-5-6-29-18-21-16(19)15-17(22-18)23(10-20-15)9-11-7-13(27-2)14(28-3)8-12(11)24(25)26/h7-8,10H,4-6,9H2,1-3H3,(H2,19,21,22)