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

Systemtic Name: phenyl 4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxylate Openeye Name: phenyl 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 phenyl ester IUPAC Name: phenyl 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 phenyl ester Formula: C31H38N8O4 MolecularWeight: 586.68462

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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)OC5=CC=CC=C5

Isomeric SMILES

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N4CCN(CC4)C(=O)OC5=CC=CC=C5

InChI

InChI=1S/C31H38N8O4/c1-3-5-9-23(4-2)20-32-28-27-29(38(22-33-27)21-24-12-14-25(15-13-24)39(41)42)35-30(34-28)36-16-18-37(19-17-36)31(40)43-26-10-7-6-8-11-26/h6-8,10-15,22-23H,3-5,9,16-21H2,1-2H3,(H,32,34,35)