5-[(S)-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-(1-methyl-6-oxidanidyl-4-oxidanylidene-2-sulfanylidene-pyrimidin-5-yl)methyl]-1-methyl-2-sulfanylidene-pyrimidine-4,6-diolate

Systemtic Name: 5-[(S)-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-(1-methyl-6-oxidanidyl-4-oxidanylidene-2-sulfanylidene-pyrimidin-5-yl)methyl]-1-methyl-2-sulfanylidene-pyrimidine-4,6-diolate Openeye Name: 5-[(S)-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-(1-methyl-6-oxido-4-oxo-2-thioxo-pyrimidin-5-yl)methyl]-1-methyl-2-thioxo-pyrimidine-4,6-diolate CAS Name: 5-[(S)-[4-methoxy-3-(1-pyrrolidin-1-iumylmethyl)phenyl]-(1-methyl-6-oxido-4-oxo-2-sulfanylidene-5-pyrimidinyl)methyl]-1-methyl-2-sulfanylidenepyrimidine-4,6-diolate IUPAC Name: 5-[(S)-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-(1-methyl-6-oxido-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1-methyl-2-sulfanylidenepyrimidine-4,6-diolate Traditional Name: 5-[(S)-(4-keto-1-methyl-6-oxido-2-thioxo-pyrimidin-5-yl)-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-methyl-2-thioxo-pyrimidine-4,6-diolate Formula: C23H25N5O5S2-2 MolecularWeight: 515.6051

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C(=O)NC1=S)C(C2=CC(=C(C=C2)OC)C[NH+]3CCCC3)C4=C(N(C(=S)N=C4[O-])C)[O-])[O-]

Isomeric SMILES

CN1C(=C(C(=O)NC1=S)[C@@H](C2=CC(=C(C=C2)OC)C[NH+]3CCCC3)C4=C(N(C(=S)N=C4[O-])C)[O-])[O-]

InChI

InChI=1S/C23H27N5O5S2/c1-26-20(31)16(18(29)24-22(26)34)15(17-19(30)25-23(35)27(2)21(17)32)12-6-7-14(33-3)13(10-12)11-28-8-4-5-9-28/h6-7,10,15,31-32H,4-5,8-9,11H2,1-3H3,(H,24,29,34)(H,25,30,35)/p-2