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

Systemtic Name: methyl 4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C21H24N8O4 MolecularWeight: 452.46646

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCN(CC1)C2=NC3=C(C(=N2)NCC=C)N=CN3CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)N1CCN(CC1)C2=NC3=C(C(=N2)NCC=C)N=CN3CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H24N8O4/c1-3-8-22-18-17-19(25-20(24-18)26-9-11-27(12-10-26)21(30)33-2)28(14-23-17)13-15-4-6-16(7-5-15)29(31)32/h3-7,14H,1,8-13H2,2H3,(H,22,24,25)