(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-3-ol

Systemtic Name: (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-3-ol Openeye Name: (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-3-ol CAS Name: (3R,4R)-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-4-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-3-piperidin-1-iumol IUPAC Name: (3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-3-ol Traditional Name: (3R,4R)-1-[[2-(methylthio)pyrimidin-5-yl]methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-3-ol Formula: C20H31N6OS+3 MolecularWeight: 403.56474

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC=C(C=N1)C[NH+]2CCC(C(C2)O)[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CSC1=NC=C(C=N1)C[NH+]2CC[C@H]([C@@H](C2)O)[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C20H28N6OS/c1-28-20-22-12-16(13-23-20)14-24-7-5-17(18(27)15-24)25-8-10-26(11-9-25)19-4-2-3-6-21-19/h2-4,6,12-13,17-18,27H,5,7-11,14-15H2,1H3/p+3/t17-,18-/m1/s1