methyl 4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxylate

Systemtic Name: methyl 4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxylate Openeye Name: methyl 4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxylate CAS Name: 4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]-2-purinyl]-1-piperazinecarboxylic acid methyl ester IUPAC Name: methyl 4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxylate Traditional Name: 4-[6-(2-ethylhexylamino)-9-(4-nitrobenzyl)purin-2-yl]piperazine-1-carboxylic acid methyl ester Formula: C26H36N8O4 MolecularWeight: 524.61524

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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)C(=O)OC

Isomeric SMILES

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

InChI

InChI=1S/C26H36N8O4/c1-4-6-7-19(5-2)16-27-23-22-24(30-25(29-23)31-12-14-32(15-13-31)26(35)38-3)33(18-28-22)17-20-8-10-21(11-9-20)34(36)37/h8-11,18-19H,4-7,12-17H2,1-3H3,(H,27,29,30)