Bicarbonate Ion → 1-methyl-3-(4-(6a-methyl-5-((1-methyl-1H-pyrazol-3-yl)methyl)-6-oxo-5,6,6a,7,9,10-hexahydro-[1,4]oxazino[3,4-h]pteridin-2-yl)phenyl)urea

HRID 2322759Notes

Reaction equation

HRID 2322759 reaction equation
[C:45](=[O:46])([OH:47])[O-:48].[CH2:50]1[O:51][CH2:52][CH2:53][O:54][CH2:55]1.[CH3:25][NH:26][C:27](=[O:28])[NH:29][c:30]1[cH:31][cH:32][c:33]([B:36]2[O:37][C:38]([CH3:39])([CH3:40])[C:41]([CH3:42])([CH3:43])[O:44]2)[cH:34][cH:35]1.[CH3:56][OH:57].[Cl:1][c:2]1[n:3][c:4]2[c:9]([cH:10][n:11]1)[N:8]([CH2:12][c:13]1[n:14][n:15]([CH3:18])[cH:16][cH:17]1)[C:7](=[O:19])[C:6]1([CH3:24])[N:5]2[CH2:23][CH2:22][O:21][CH2:20]1.[Na+:49]>>[c:2]1(-[c:33]2[cH:32][cH:31][c:30]([NH:29][C:27]([NH:26][CH3:25])=[O:28])[cH:35][cH:34]2)[n:3][c:4]2[c:9]([cH:10][n:11]1)[N:8]([CH2:12][c:13]1[n:14][n:15]([CH3:18])[cH:16][cH:17]1)[C:7](=[O:19])[C:6]1([CH3:24])[N:5]2[CH2:23][CH2:22][O:21][CH2:20]1

Participants

7

Reactant 6

HCID 769Bicarbonate IonHCID 887MethanolHCID 923Sodium ionHCID 312751,4-DioxaneHCID 177502733-Methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ureaHCID 86651564HCID 86651564, compound

Product 1

HCID 513520701-methyl-3-(4-(6a-methyl-5-((1-methyl-1H-pyrazol-3-yl)methyl)-6-oxo-5,6,6a,7,9,10-hexahydro-[1,4]oxazino[3,4-h]pteridin-2-yl)phenyl)urea

Sources & evidence

ORD record
ord-fe5f4af40d804fe181da90f9d51c53e6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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