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

Systemtic Name: 3-[(2S)-butan-2-yl]-6-oxidanylidene-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Openeye Name: 3-[(1S)-1-methylpropyl]-6-oxo-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-olate CAS Name: 3-[(2S)-butan-2-yl]-6-oxo-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-pyrimidinolate IUPAC Name: 3-[(2S)-butan-2-yl]-6-oxo-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Traditional Name: 6-keto-3-[(1S)-1-methylpropyl]-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-olate Formula: C17H21N3O2S MolecularWeight: 331.43254

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N1C(=C(C(=O)NC1=S)C2C3=CC=CC=C3CC[NH2+]2)[O-]

Isomeric SMILES

CC[C@H](C)N1C(=C(C(=O)NC1=S)[C@@H]2C3=CC=CC=C3CC[NH2+]2)[O-]

InChI

InChI=1S/C17H21N3O2S/c1-3-10(2)20-16(22)13(15(21)19-17(20)23)14-12-7-5-4-6-11(12)8-9-18-14/h4-7,10,14,18,22H,3,8-9H2,1-2H3,(H,19,21,23)/t10-,14-/m0/s1