Sodium ion → 2-(4-(2,2-Dimethyl-1,3-dioxan-5-yl)methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl-1H-benzimidazole

HRID 1150619Notes

Reaction equation

HRID 1150619 reaction equation
[C:31](=[O:32])([CH:33]([CH:34]([C:35]([O:36][CH2:37][CH3:38])=[O:39])[OH:40])[OH:41])[O:42][CH2:43][CH3:44].[CH3:1][C:2]1([CH3:29])[O:3][CH2:4][CH:5]([CH2:8][O:9][c:10]2[c:11]([CH3:28])[c:12]([CH2:17][S:18][c:19]3[n:20][c:21]4[c:22]([nH:23]3)[cH:24][cH:25][cH:26][cH:27]4)[n:13][cH:14][c:15]2[CH3:16])[CH2:6][O:7]1.[CH3:65][CH:66]([CH3:67])[O-:68].[CH3:69][CH:70]([CH3:71])[O-:72].[CH3:73][CH:74]([CH3:75])[O-:76].[CH3:77][CH:78]([CH3:79])[O-:80].[CH3:82][c:83]1[cH:84][cH:85][cH:86][cH:87][cH:88]1.[Na+:61].[Na+:62].[Na+:64].[O-:45][OH:46].[OH-:63].[OH2:30].[S:56]([O-:57])([O-:58])(=[O:59])=[S:60].[Ti+4:81].[c:47]1([CH:48]([CH3:49])[CH3:50])[cH:51][cH:52][cH:53][cH:54][cH:55]1>>[CH3:1][C:2]1([CH3:29])[O:3][CH2:4][CH:5]([CH2:8][O:9][c:10]2[c:11]([CH3:28])[c:12]([CH2:17][S:18]([c:19]3[nH:20][c:21]4[c:22]([n:23]3)[cH:24][cH:25][cH:26][cH:27]4)=[O:32])[n:13][cH:14][c:15]2[CH3:16])[CH2:6][O:7]1

Participants

12

Reactant 11

HCID 923Sodium ion3×HCID 961HydroxideHCID 962WaterHCID 1084Thiosulfate ionHCID 1140TolueneHCID 7406CumeneHCID 18500Perhydroxyl radicalHCID 62333Butanedioic acid, 2,3-dihydroxy-, diethyl ester, S-(R*,R*)-HCID 114942Titanium cation (4+)HCID 3260420Isopropanolate4×HCID 248807801H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]-

Product 1

HCID 120032122-(4-(2,2-Dimethyl-1,3-dioxan-5-yl)methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl-1H-benzimidazole

Sources & evidence

ORD record
ord-a2ae34c6b9c24505935efac07007e36f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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