Dimethyl Sulfoxide → HCID 178460129, compound

HRID 1539435Notes

Reaction equation

HRID 1539435 reaction equation
[CH3:1][CH2:2][C:3]([OH:4])=[O:5].[CH3:76][S:77]([CH3:78])=[O:79].[CH:6]([N:7]([CH:8]([CH3:9])[CH3:10])[CH2:11][CH3:12])([CH3:13])[CH3:14].[Cl:46][c:47]1[cH:48][cH:49][c:50]([N:53]2[CH2:54][CH2:55][N:56]([c:59]3[n:60][c:61]([N:69]4[CH:70]([CH2:74][NH2:75])[CH2:71][CH2:72][CH2:73]4)[c:62]4[c:63]([n:64]3)[CH2:65][CH2:66][S:67]4=[O:68])[CH2:57][CH2:58]2)[cH:51][cH:52]1.[Cl:80][CH2:81][Cl:82].[F:39][C:40]([F:41])([F:42])[C:43]([OH:44])=[O:45].[OH2:83].[P-:15]([F:16])([F:17])([F:18])([F:19])([F:20])[F:21].[n:22]1([O:23][C:24]([N:25]([CH3:26])[CH3:27])=[N+:28]([CH3:29])[CH3:30])[c:31]2[n:32][cH:33][cH:34][cH:35][c:36]2[n:37][n:38]1>>[CH3:1][CH2:2][C:3](=[O:5])[NH:75][CH2:74][CH:70]1[N:69]([c:61]2[n:60][c:59]([N:56]3[CH2:55][CH2:54][N:53]([c:50]4[cH:49][cH:48][c:47]([Cl:46])[cH:52][cH:51]4)[CH2:58][CH2:57]3)[n:64][c:63]3[c:62]2[S:67](=[O:68])[CH2:66][CH2:65]3)[CH2:73][CH2:72][CH2:71]1

Participants

10

Reactant 9

HCID 679Dimethyl SulfoxideHCID 962WaterHCID 1032Propionic AcidHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 178509971HCID 178509971, compound

Product 1

HCID 178460129HCID 178460129, compound

Sources & evidence

ORD record
ord-d67aa280dcaf4ea88c64920768dbf775
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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