Water → HCID 57749311, compound

HRID 1204380Notes

Reaction equation

HRID 1204380 reaction equation
[CH3:24][n:25]1[c:26]([C:30](=[O:31])[OH:32])[n:27][cH:28][cH:29]1.[CH3:67][N:68]([CH3:69])[CH:70]=[O:71].[CH:57]([N:58]([CH2:59][CH3:60])[CH:61]([CH3:62])[CH3:63])([CH3:64])[CH3:65].[NH2:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]3[c:10]([n:11]2)[s:12][c:13]([NH:15][C:16](=[O:17])[CH:18]2[CH2:19][CH2:20]2)[n:14]3)[cH:21][cH:22][cH:23]1.[OH2:66].[P-:33]([F:34])([F:35])([F:36])([F:37])([F:38])[F:39].[n:40]1([O:41][C:42]([N:43]([CH3:44])[CH3:45])=[N+:46]([CH3:47])[CH3:48])[c:49]2[n:50][cH:51][cH:52][cH:53][c:54]2[n:55][n:56]1>>[NH:1]([c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]3[c:10]([n:11]2)[s:12][c:13]([NH:15][C:16](=[O:17])[CH:18]2[CH2:19][CH2:20]2)[n:14]3)[cH:21][cH:22][cH:23]1)[C:30]([c:26]1[n:25]([CH3:24])[cH:29][cH:28][n:27]1)=[O:31]

Participants

8

Reactant 7

HCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 5576781-methyl-1H-imidazole-2-carboxylic acidHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 57387081HCID 57387081, compound

Product 1

HCID 57749311HCID 57749311, compound

Sources & evidence

ORD record
ord-569d7337088b4f3599ca8c0d1efa27bc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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