N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-[(4-nitrophenyl)methyl]purin-6-amine

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-[(4-nitrophenyl)methyl]purin-6-amine Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-[(4-nitrophenyl)methyl]purin-6-amine CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-[(4-nitrophenyl)methyl]-6-purinamine IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-[(4-nitrophenyl)methyl]purin-6-amine Traditional Name: [2-(4-mesyl-1,4-diazepan-1-yl)-9-(4-nitrobenzyl)purin-6-yl]-piperonyl-amine Formula: C26H28N8O6S MolecularWeight: 580.61552

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=C(C=C6)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)N1CCCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C26H28N8O6S/c1-41(37,38)33-10-2-9-31(11-12-33)26-29-24(27-14-19-5-8-21-22(13-19)40-17-39-21)23-25(30-26)32(16-28-23)15-18-3-6-20(7-4-18)34(35)36/h3-8,13,16H,2,9-12,14-15,17H2,1H3,(H,27,29,30)