Ammonium → 3,4,5-Trihydroxy-6-{2-methyl-2-[3-(3-{4-[7-(2-morpholin-4-yl-ethoxy)-benzo[d]imidazo[2,1-b]thiazol-2-yl]-phenyl}-ureido)-isoxazol-5-yl]-propoxy}-tetrahydro-pyran-2-carboxylic acid

HRID 1151047Notes

Reaction equation

HRID 1151047 reaction equation
[F:43][CH:44]1[CH:45]([OH:46])[CH:47]([OH:48])[CH:49]([OH:50])[CH:51]([C:53](=[O:54])[OH:55])[O:52]1.[NH4+:42].[Na+:61].[Na+:62].[Na+:63].[OH:1][CH2:2][C:3]([CH3:4])([CH3:5])[c:6]1[cH:7][c:8]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18](-[c:21]3[n:22][c:23]4[s:24][c:25]5[c:26]([n:27]4[cH:28]3)[cH:29][cH:30][c:31]([O:33][CH2:34][CH2:35][N:36]3[CH2:37][CH2:38][O:39][CH2:40][CH2:41]3)[cH:32]5)[cH:19][cH:20]2)[n:9][o:10]1.[P:56]([O-:57])([O-:58])([O-:59])=[O:60]>>[O:1]([CH2:2][C:3]([CH3:4])([CH3:5])[c:6]1[cH:7][c:8]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18](-[c:21]3[n:22][c:23]4[s:24][c:25]5[c:26]([n:27]4[cH:28]3)[cH:29][cH:30][c:31]([O:33][CH2:34][CH2:35][N:36]3[CH2:37][CH2:38][O:39][CH2:40][CH2:41]3)[cH:32]5)[cH:19][cH:20]2)[n:9][o:10]1)[CH:44]1[CH:45]([OH:46])[CH:47]([OH:48])[CH:49]([OH:50])[CH:51]([C:53](=[O:54])[OH:55])[O:52]1

Participants

6

Reactant 5

HCID 223AmmoniumHCID 923Sodium ion3×HCID 1061PhosphateHCID 148835116-Fluoro-3,4,5-trihydroxyoxane-2-carboxylic acidHCID 461867861-[5-(2-Hydroxy-1,1-dimethyl-ethyl)-isoxazol-3-yl]-3-{4-[7-(2-morpholin-4-yl-ethoxy)-benzo[d]imidazo[2,1-b]thiazol-2-yl]-phenyl}-urea

Product 1

HCID 462144733,4,5-Trihydroxy-6-{2-methyl-2-[3-(3-{4-[7-(2-morpholin-4-yl-ethoxy)-benzo[d]imidazo[2,1-b]thiazol-2-yl]-phenyl}-ureido)-isoxazol-5-yl]-propoxy}-tetrahydro-pyran-2-carboxylic acid

Sources & evidence

ORD record
ord-d31a52d1c4954436b6663c5e246b64fc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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