Sodium ion → 1,4,7-Tris-(benzyloxycarbonyl)-10-(ethoxycarbonylmethyl)-1,4,7,10-tetrazacyclododecane

HRID 86924Notes

Reaction equation

HRID 86924 reaction equation
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[N:11]1[CH2:12][CH2:13][N:14]([C:33](=[O:34])[O:35][CH2:36][c:37]2[cH:38][cH:39][cH:40][cH:41][cH:42]2)[CH2:15][CH2:16][N:17]([C:23](=[O:24])[O:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]1.[CH2:49]([CH3:50])[O:51][C:52]([CH2:53][Br:54])=[O:55].[CH3:56][C:57]#[N:58].[Na+:43].[Na+:44].[O-:45][C:46](=[O:47])[O-:48]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[N:11]1[CH2:12][CH2:13][N:14]([C:33](=[O:34])[O:35][CH2:36][c:37]2[cH:38][cH:39][cH:40][cH:41][cH:42]2)[CH2:15][CH2:16][N:17]([C:23](=[O:24])[O:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[CH2:18][CH2:19][N:20]([CH2:53][C:52]([O:51][CH2:49][CH3:50])=[O:55])[CH2:21][CH2:22]1

Participants

6

Reactant 5

HCID 923Sodium ion2×HCID 6342AcetonitrileHCID 7748Ethyl bromoacetateHCID 19660Carbonate IonHCID 151342581,4,7-Tris-(benzyloxycarbonyl)-1,4,7,10-tetrazacyclododecane

Product 1

HCID 184548871,4,7-Tris-(benzyloxycarbonyl)-10-(ethoxycarbonylmethyl)-1,4,7,10-tetrazacyclododecane

Sources & evidence

ORD record
ord-2393da1bd9244bc181cd67302496fe3d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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