Citric Acid → HCID 178432514, compound

HRID 113127Notes

Reaction equation

HRID 113127 reaction equation
[CH2:64]1[O:65][CH2:66][CH2:67][CH2:68]1.[Cl:1][c:2]1[n:3][cH:4][c:5]([NH:15][c:16]2[n:17][cH:18][c:19]([CH:38]([CH3:39])[N:40]3[CH2:41][CH2:42][O:43][CH2:44][CH2:45]3)[cH:20][c:21]2-[c:22]2[c:23]3[n:24][cH:25][n:26]([CH:32]4[CH2:33][CH2:34][CH2:35][CH2:36][O:37]4)[c:27]3[n:28][c:29]([CH3:31])[n:30]2)[cH:6][c:7]1[NH:8][S:9](=[O:10])(=[O:11])[N:12]([CH3:13])[CH3:14].[ClH:46].[Na+:61].[Na+:63].[OH-:60].[OH-:62].[OH:47][C:48]([CH2:49][C:50]([C:51](=[O:52])[OH:53])([CH2:54][C:55](=[O:56])[OH:57])[OH:58])=[O:59]>>[Cl:1][c:2]1[n:3][cH:4][c:5]([NH:15][c:16]2[n:17][cH:18][c:19]([CH:38]([CH3:39])[N:40]3[CH2:41][CH2:42][O:43][CH2:44][CH2:45]3)[cH:20][c:21]2-[c:22]2[c:23]3[n:24][cH:25][nH:26][c:27]3[n:28][c:29]([CH3:31])[n:30]2)[cH:6][c:7]1[NH:8][S:9](=[O:10])(=[O:11])[N:12]([CH3:13])[CH3:14]

Participants

7

Reactant 6

HCID 311Citric AcidHCID 313Hydrochloric AcidHCID 923Sodium ion2×HCID 961Hydroxide2×HCID 8028TetrahydrofuranHCID 86647080N'-(2-chloro-5-((3-(2-methyl-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)-5-(1-(4-morpholinyl)ethyl)-2-pyridinyl)amino)-3-pyridinyl)-N,N-dimethylsulfamide

Product 1

HCID 178432514HCID 178432514, compound

Sources & evidence

ORD record
ord-15de7384364542d9b624389fefa1a5c0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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