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

Systemtic Name: N-(4-nitrophenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide Openeye Name: 4-[6-(allylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide CAS Name: N-(4-nitrophenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)-2-purinyl]-1-piperazinecarboxamide IUPAC Name: N-(4-nitrophenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide Traditional Name: 4-[6-(allylamino)-9-(4-nitrobenzyl)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide Formula: C26H26N10O5 MolecularWeight: 558.54864

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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)NC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C=CCNC1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N4CCN(CC4)C(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C26H26N10O5/c1-2-11-27-23-22-24(34(17-28-22)16-18-3-7-20(8-4-18)35(38)39)31-25(30-23)32-12-14-33(15-13-32)26(37)29-19-5-9-21(10-6-19)36(40)41/h2-10,17H,1,11-16H2,(H,29,37)(H,27,30,31)