methyl 4-[4-[[2,6-bis(azanyl)-5-nitro-pyrimidin-4-yl]amino]-3-oxidanylidene-butyl]sulfanylbenzoate

Systemtic Name: methyl 4-[4-[[2,6-bis(azanyl)-5-nitro-pyrimidin-4-yl]amino]-3-oxidanylidene-butyl]sulfanylbenzoate Openeye Name: methyl 4-[4-[(2,6-diamino-5-nitro-pyrimidin-4-yl)amino]-3-oxo-butyl]sulfanylbenzoate CAS Name: 4-[[4-[(2,6-diamino-5-nitro-4-pyrimidinyl)amino]-3-oxobutyl]thio]benzoic acid methyl ester IUPAC Name: methyl 4-[4-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]-3-oxobutyl]sulfanylbenzoate Traditional Name: 4-[[4-[(2,6-diamino-5-nitro-pyrimidin-4-yl)amino]-3-keto-butyl]thio]benzoic acid methyl ester Formula: C16H18N6O5S MolecularWeight: 406.41632

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)SCCC(=O)CNC2=NC(=NC(=C2[N+](=O)[O-])N)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)SCCC(=O)CNC2=NC(=NC(=C2[N+](=O)[O-])N)N

InChI

InChI=1S/C16H18N6O5S/c1-27-15(24)9-2-4-11(5-3-9)28-7-6-10(23)8-19-14-12(22(25)26)13(17)20-16(18)21-14/h2-5H,6-8H2,1H3,(H5,17,18,19,20,21)