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

HRID 1132455Notes

Reaction equation

HRID 1132455 reaction equation
[C:41](=[O:42])([OH:43])[O-:44].[CH2:46]1[O:47][CH2:48][CH2:49][O:50][CH2:51]1.[CH3:21][NH:22][C:23](=[O:24])[NH:25][c:26]1[cH:27][cH:28][c:29]([B:32]2[O:33][C:34]([CH3:35])([CH3:36])[C:37]([CH3:38])([CH3:39])[O:40]2)[cH:30][cH:31]1.[Cl:1][c:2]1[n:3][c:4]2[c:9]([cH:10][n:11]1)[N:8]([CH:12]([CH3:13])[CH3:14])[C:7](=[O:15])[C:6]1([CH3:20])[N:5]2[CH2:19][CH2:18][O:17][CH2:16]1.[Na+:45]>>[c:2]1(-[c:29]2[cH:28][cH:27][c:26]([NH:25][C:23]([NH:22][CH3:21])=[O:24])[cH:31][cH:30]2)[n:3][c:4]2[c:9]([cH:10][n:11]1)[N:8]([CH:12]([CH3:13])[CH3:14])[C:7](=[O:15])[C:6]1([CH3:20])[N:5]2[CH2:19][CH2:18][O:17][CH2:16]1

Participants

6

Reactant 5

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 312751,4-DioxaneHCID 177502733-Methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ureaHCID 866515712-chloro-5-isopropyl-6a-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6(5H)-one

Product 1

HCID 513520731-(4-(5-Isopropyl-6a-methyl-6-oxo-5,6,6a,7,9,10-hexahydro-[1,4]oxazino[3,4-h]pteridin-2-yl)phenyl)-3-methylurea

Sources & evidence

ORD record
ord-9e9dd79807ab42dd9617c035bc09351c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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