Hydrochloric Acid → 2,2-Dimethyl-propionic acid 8-(4-acetylamino-benzyl)-3-butyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl ester

HRID 1546492Notes

Reaction equation

HRID 1546492 reaction equation
[CH2:1]([CH2:2][CH2:3][CH3:4])[n:5]1[c:6](=[O:26])[nH:7][c:8](=[O:25])[c:9]2[nH:10][c:11]([CH2:14][c:15]3[cH:16][cH:17][c:18]([NH:21][C:22]([CH3:23])=[O:24])[cH:19][cH:20]3)[n:12][c:13]12.[CH3:43][N:44]([CH3:45])[CH:46]=[O:47].[Cl:33][CH2:34][O:35][C:36]([C:37]([CH3:38])([CH3:39])[CH3:40])=[O:41].[ClH:42].[Na+:27].[Na+:28].[O-:29][C:30](=[O:31])[O-:32].[OH2:48]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[n:5]1[c:6](=[O:26])[nH:7][c:8](=[O:25])[c:9]2[n:10]([CH2:34][O:35][C:36]([C:37]([CH3:38])([CH3:39])[CH3:40])=[O:41])[c:11]([CH2:14][c:15]3[cH:16][cH:17][c:18]([NH:21][C:22]([CH3:23])=[O:24])[cH:19][cH:20]3)[n:12][c:13]12

Participants

8

Reactant 7

HCID 313Hydrochloric AcidHCID 923Sodium ion2×HCID 962WaterHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 87885Chloromethyl pivalateHCID 21891817N-[4-(3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl)-phenyl]-acetamide

Product 1

HCID 587392662,2-Dimethyl-propionic acid 8-(4-acetylamino-benzyl)-3-butyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl ester

Sources & evidence

ORD record
ord-4ef642d060ad4dc39e5547362a6c076e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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