6-oxidanylidene-3-(phenylmethyl)-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidine-2,4-diolate

Systemtic Name: 6-oxidanylidene-3-(phenylmethyl)-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidine-2,4-diolate Openeye Name: 3-benzyl-6-oxo-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidine-2,4-diolate CAS Name: 6-oxo-3-(phenylmethyl)-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidine-2,4-diolate IUPAC Name: 3-benzyl-6-oxo-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidine-2,4-diolate Traditional Name: 3-benzyl-6-keto-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidine-2,4-diolate Formula: C20H18N3O3- MolecularWeight: 348.37522

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]C(C2=CC=CC=C21)C3=C(N(C(=NC3=O)[O-])CC4=CC=CC=C4)[O-]

Isomeric SMILES

C1C[NH2+][C@@H](C2=CC=CC=C21)C3=C(N(C(=NC3=O)[O-])CC4=CC=CC=C4)[O-]

InChI

InChI=1S/C20H19N3O3/c24-18-16(17-15-9-5-4-8-14(15)10-11-21-17)19(25)23(20(26)22-18)12-13-6-2-1-3-7-13/h1-9,17,21,25H,10-12H2,(H,22,24,26)/p-1/t17-/m0/s1