methyl 4-[5-nitro-4-[2,4,6-tris(azanyl)pyrimidin-5-yl]pentyl]benzoate

Systemtic Name: methyl 4-[5-nitro-4-[2,4,6-tris(azanyl)pyrimidin-5-yl]pentyl]benzoate Openeye Name: methyl 4-[5-nitro-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate CAS Name: 4-[5-nitro-4-(2,4,6-triamino-5-pyrimidinyl)pentyl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-nitro-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate Traditional Name: 4-[5-nitro-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoic acid methyl ester Formula: C17H22N6O4 MolecularWeight: 374.39438

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CCCC(C[N+](=O)[O-])C2=C(N=C(N=C2N)N)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CCCC(C[N+](=O)[O-])C2=C(N=C(N=C2N)N)N

InChI

InChI=1S/C17H22N6O4/c1-27-16(24)11-7-5-10(6-8-11)3-2-4-12(9-23(25)26)13-14(18)21-17(20)22-15(13)19/h5-8,12H,2-4,9H2,1H3,(H6,18,19,20,21,22)