N-(2-ethylhexyl)-2-(4-methylsulfonylpiperazin-1-yl)-9-[(4-nitrophenyl)methyl]purin-6-amine

Systemtic Name: N-(2-ethylhexyl)-2-(4-methylsulfonylpiperazin-1-yl)-9-[(4-nitrophenyl)methyl]purin-6-amine Openeye Name: N-(2-ethylhexyl)-2-(4-methylsulfonylpiperazin-1-yl)-9-[(4-nitrophenyl)methyl]purin-6-amine CAS Name: N-(2-ethylhexyl)-2-(4-methylsulfonyl-1-piperazinyl)-9-[(4-nitrophenyl)methyl]-6-purinamine IUPAC Name: N-(2-ethylhexyl)-2-(4-methylsulfonylpiperazin-1-yl)-9-[(4-nitrophenyl)methyl]purin-6-amine Traditional Name: 2-ethylhexyl-[2-(4-mesylpiperazino)-9-(4-nitrobenzyl)purin-6-yl]amine Formula: C25H36N8O4S MolecularWeight: 544.66954

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N4CCN(CC4)S(=O)(=O)C

Isomeric SMILES

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N4CCN(CC4)S(=O)(=O)C

InChI

InChI=1S/C25H36N8O4S/c1-4-6-7-19(5-2)16-26-23-22-24(29-25(28-23)30-12-14-32(15-13-30)38(3,36)37)31(18-27-22)17-20-8-10-21(11-9-20)33(34)35/h8-11,18-19H,4-7,12-17H2,1-3H3,(H,26,28,29)