Acetate → 1-Methyl-3-phenyl-7-(2-cyano-benzyl)-8-chloro-xanthine
Reaction equation
[C:42]([O-:43])(=[O:44])[CH3:45].[C:47]([O-:48])(=[O:49])[CH3:50].[CH2:39]([Cl:40])[Cl:41].[CH3:1][n:2]1[c:3](=[O:4])[nH:5][c:6]2[n:7][c:8]([Cl:22])[n:9]([CH2:13][c:14]3[c:15]([C:20]#[N:21])[cH:16][cH:17][cH:18][cH:19]3)[c:10]2[c:11]1=[O:12].[Cu+2:46].[c:23]1([O:29][B:30]([OH:31])[OH:32])[cH:24][cH:25][cH:26][cH:27][cH:28]1.[cH:33]1[cH:34][cH:35][n:36][cH:37][cH:38]1>>[CH3:1][n:2]1[c:3](=[O:4])[n:5](-[c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:6]2[n:7][c:8]([Cl:22])[n:9]([CH2:13][c:14]3[c:15]([C:20]#[N:21])[cH:16][cH:17][cH:18][cH:19]3)[c:10]2[c:11]1=[O:12]Participants
7
Sources & evidence
- ORD record
- ord-7a7c48e82d8745f4b0f369c58248bcd3
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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