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

Systemtic Name: phenyl 4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxylate Openeye Name: phenyl 4-[6-(allylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxylate CAS Name: 4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)-2-purinyl]-1-piperazinecarboxylic acid phenyl ester IUPAC Name: phenyl 4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxylate Traditional Name: 4-[6-(allylamino)-9-(4-nitrobenzyl)purin-2-yl]piperazine-1-carboxylic acid phenyl ester Formula: C26H26N8O4 MolecularWeight: 514.53584

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNC1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N4CCN(CC4)C(=O)OC5=CC=CC=C5

Isomeric SMILES

C=CCNC1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N4CCN(CC4)C(=O)OC5=CC=CC=C5

InChI

InChI=1S/C26H26N8O4/c1-2-12-27-23-22-24(33(18-28-22)17-19-8-10-20(11-9-19)34(36)37)30-25(29-23)31-13-15-32(16-14-31)26(35)38-21-6-4-3-5-7-21/h2-11,18H,1,12-17H2,(H,27,29,30)