Acetic Acid → 2-(2-Ethyl-1H-benzimidazol-1-yl)-9-methyl-6-(4-morpholinyl)-8-[[3-(tetrahydro-2H-pyran-4-yl)-1-azetidinyl]methyl]-9H-purine

HRID 1227152Notes

Reaction equation

HRID 1227152 reaction equation
[C:51]([O:52][BH-:53]([O:54][C:55](=[O:56])[CH3:57])[O:58][C:59](=[O:60])[CH3:61])(=[O:62])[CH3:63].[CH2:1]([CH3:2])[c:3]1[n:4][c:5]2[c:6]([n:7]1-[c:8]1[n:9][c:10]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[c:11]3[n:12][c:13]([CH:18]=[O:19])[n:14]([CH3:17])[c:15]3[n:16]1)[cH:26][cH:27][cH:28][cH:29]2.[CH3:40][O:41][CH:42]([O:43][CH3:44])[O:45][CH3:46].[CH3:47][C:48](=[O:49])[OH:50].[Na+:64].[O:30]1[CH2:31][CH2:32][CH:33]([CH:36]2[CH2:37][NH:38][CH2:39]2)[CH2:34][CH2:35]1>>[CH2:1]([CH3:2])[c:3]1[n:4][c:5]2[c:6]([n:7]1-[c:8]1[n:9][c:10]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[c:11]3[n:12][c:13]([CH2:18][N:38]4[CH2:37][CH:36]([CH:33]5[CH2:32][CH2:31][O:30][CH2:35][CH2:34]5)[CH2:39]4)[n:14]([CH3:17])[c:15]3[n:16]1)[cH:26][cH:27][cH:28][cH:29]2

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 923Sodium ionHCID 9005Trimethyl orthoformateHCID 2724942TriacetoxyborohydrideHCID 177856443-(Oxan-4-yl)azetidineHCID 596059872-(2-Ethylbenzoimidazol-1-yl)-9-methyl-6-morpholin-4-yl-9H-purine-8-carbaldehyde

Product 1

HCID 596061382-(2-Ethyl-1H-benzimidazol-1-yl)-9-methyl-6-(4-morpholinyl)-8-[[3-(tetrahydro-2H-pyran-4-yl)-1-azetidinyl]methyl]-9H-purine

Sources & evidence

ORD record
ord-06719c75773c413f9b22f3eb2935a1bb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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