(2R,3R,4S)-2-cyclopropyl-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-oxidanyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

Systemtic Name: (2R,3R,4S)-2-cyclopropyl-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-oxidanyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Openeye Name: (2R,3R,4S)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile CAS Name: (2R,3R,4S)-2-cyclopropyl-2-hydroxy-6-mercapto-3-(4-methyl-1-pyridin-1-iumyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile IUPAC Name: (2R,3R,4S)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Traditional Name: (2R,3R,4S)-2-cyclopropyl-2-hydroxy-6-mercapto-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile Formula: C21H21N4O3S+ MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=[N+](C=C1)C2C(C(=C(NC2(C3CC3)O)S)C#N)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=[N+](C=C1)[C@@H]2[C@H](C(=C(N[C@]2(C3CC3)O)S)C#N)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O3S/c1-13-8-10-24(11-9-13)19-18(14-2-6-16(7-3-14)25(27)28)17(12-22)20(29)23-21(19,26)15-4-5-15/h2-3,6-11,15,18-19,23,26H,4-5H2,1H3/p+1/t18-,19+,21+/m0/s1