4-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanyl-3,5-dinitro-benzoic acid

Systemtic Name: 4-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanyl-3,5-dinitro-benzoic acid Openeye Name: 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoic acid CAS Name: 4-[(4,6-diamino-2-pyrimidinyl)thio]-3,5-dinitrobenzoic acid IUPAC Name: 4-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,5-dinitrobenzoic acid Traditional Name: 4-[(4,6-diaminopyrimidin-2-yl)thio]-3,5-dinitro-benzoic acid Formula: C11H8N6O6S MolecularWeight: 352.28282

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C(=C1[N+](=O)[O-])SC2=NC(=CC(=N2)N)N)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])SC2=NC(=CC(=N2)N)N)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C11H8N6O6S/c12-7-3-8(13)15-11(14-7)24-9-5(16(20)21)1-4(10(18)19)2-6(9)17(22)23/h1-3H,(H,18,19)(H4,12,13,14,15)