5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-oxidanylidene-3-(phenylmethyl)-2-sulfanylidene-pyrimidin-4-olate

Systemtic Name: 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-oxidanylidene-3-(phenylmethyl)-2-sulfanylidene-pyrimidin-4-olate Openeye Name: 3-benzyl-5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-oxo-2-thioxo-pyrimidin-4-olate CAS Name: 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-oxo-3-(phenylmethyl)-2-sulfanylidene-4-pyrimidinolate IUPAC Name: 3-benzyl-5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate Traditional Name: 3-benzyl-5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-keto-2-thioxo-pyrimidin-4-olate Formula: C22H23N3O4S MolecularWeight: 425.50072

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C([NH2+]CCC2=C1)C3=C(N(C(=S)NC3=O)CC4=CC=CC=C4)[O-])OC

Isomeric SMILES

COC1=C(C=C2[C@H]([NH2+]CCC2=C1)C3=C(N(C(=S)NC3=O)CC4=CC=CC=C4)[O-])OC

InChI

InChI=1S/C22H23N3O4S/c1-28-16-10-14-8-9-23-19(15(14)11-17(16)29-2)18-20(26)24-22(30)25(21(18)27)12-13-6-4-3-5-7-13/h3-7,10-11,19,23,27H,8-9,12H2,1-2H3,(H,24,26,30)/t19-/m0/s1