Water → Omeprazole

HRID 146101

Reaction equation

HRID 146101 reaction equation
[C:25](=[O:26])([CH:27]([CH:28]([C:29]([O:30][CH2:31][CH3:32])=[O:33])[OH:34])[OH:35])[O:36][CH2:37][CH3:38].[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([nH:7][c:8]([S:10][CH2:11][c:12]3[n:13][cH:14][c:15]([CH3:21])[c:16]([O:19][CH3:20])[c:17]3[CH3:18])[n:9]2)[cH:22][cH:23]1.[CH3:59][CH2:60][O:61][C:62](=[O:63])[CH3:64].[CH3:65][CH:66]([CH3:67])[O-:68].[CH3:70][CH:71]([CH3:72])[O-:73].[CH3:74][CH:75]([CH3:76])[O-:77].[CH3:78][CH:79]([CH3:80])[O-:81].[CH3:82][CH2:83][CH2:84][CH2:85][CH2:86][CH:87]([CH3:88])[CH3:89].[CH:39]([N:40]([CH:41]([CH3:42])[CH3:43])[CH2:44][CH3:45])([CH3:46])[CH3:47].[O-:48][OH:49].[OH2:24].[Ti+4:69].[c:50]1([CH:51]([CH3:52])[CH3:53])[cH:54][cH:55][cH:56][cH:57][cH:58]1>>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([nH:7][c:8]([S:10]([CH2:11][c:12]3[n:13][cH:14][c:15]([CH3:21])[c:16]([O:19][CH3:20])[c:17]3[CH3:18])=[O:26])[n:9]2)[cH:22][cH:23]1

Participants

11

Reactant 10

HCID 962WaterHCID 7406CumeneHCID 8857Ethyl AcetateHCID 115942-MethylheptaneHCID 18500Perhydroxyl radicalHCID 62333Butanedioic acid, 2,3-dihydroxy-, diethyl ester, S-(R*,R*)-HCID 81531DiisopropylethylamineHCID 114942Titanium cation (4+)HCID 3260420Isopropanolate4×HCID 178488125HCID 178488125, compound

Product 1

HCID 4594Omeprazole

Sources & evidence

ORD record
ord-22b27c7ee5fe43c7ac6c2419a6df4d83
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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