methyl 4-[4-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]-5-nitro-pentyl]benzoate

Systemtic Name: methyl 4-[4-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]-5-nitro-pentyl]benzoate Openeye Name: methyl 4-[4-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-5-nitro-pentyl]benzoate CAS Name: 4-[4-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-5-nitropentyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-5-nitropentyl]benzoate Traditional Name: 4-[4-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)-5-nitro-pentyl]benzoic acid methyl ester Formula: C17H21N5O5 MolecularWeight: 375.37914

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CCCC(C[N+](=O)[O-])C2=C(NC(=NC2=O)N)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CCCC(C[N+](=O)[O-])C2=C(NC(=NC2=O)N)N

InChI

InChI=1S/C17H21N5O5/c1-27-16(24)11-7-5-10(6-8-11)3-2-4-12(9-22(25)26)13-14(18)20-17(19)21-15(13)23/h5-8,12H,2-4,9H2,1H3,(H5,18,19,20,21,23)