Acetic Acid → 7-(2-Cyano-benzyl)-xanthine
Reaction equation
[CH3:27][C:28](=[O:29])[OH:30].[ClH:26].[N:21](=[O:22])[O-:23].[NH2:1][c:2]1[nH:3][c:4](=[O:20])[c:5]2[n:6]([CH2:11][c:12]3[c:13]([C:18]#[N:19])[cH:14][cH:15][cH:16][cH:17]3)[cH:7][n:8][c:9]2[n:10]1.[Na+:24].[OH2:25]>>[c:2]1(=[O:22])[nH:3][c:4](=[O:20])[c:5]2[n:6]([CH2:11][c:12]3[c:13]([C:18]#[N:19])[cH:14][cH:15][cH:16][cH:17]3)[cH:7][n:8][c:9]2[nH:10]1Participants
7
Sources & evidence
- ORD record
- ord-73b7a67fa3274f1cb6aac96216369883
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (8/10)
Reaction notes
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