Ammonium → 3-(3-Amino-benzyl)-2-(2-amino-pyrimidin-4-yl)-1-methyl-4-oxo-1,4,6,7-tetrahydro-pyrrolo[3,2-c]pyridine-5-carboxylic acid tert-butyl ester

HRID 1222153Notes

Reaction equation

HRID 1222153 reaction equation
[C:3]([CH3:4])([CH3:5])([CH3:6])[O:7][C:8](=[O:9])[N:10]1[C:11](=[O:37])[c:12]2[c:13]([n:16]([CH3:36])[c:17](-[c:29]3[n:30][c:31]([NH2:35])[n:32][cH:33][cH:34]3)[c:18]2[CH2:19][c:20]2[cH:21][c:22]([N+:26]([O-:27])=[O:28])[cH:23][cH:24][cH:25]2)[CH2:14][CH2:15]1.[Cl-:1].[NH4+:2].[O:50]1[CH2:51][CH2:52][O:53][CH2:54][CH2:55]1.[OH2:38].[n:39]1[cH:40][c:41]2[c:42]([n:43][cH:44][nH:45]2)[n:46][c:47]1[CH2:48][OH:49]>>[C:3]([CH3:4])([CH3:5])([CH3:6])[O:7][C:8](=[O:9])[N:10]1[C:11](=[O:37])[c:12]2[c:13]([n:16]([CH3:36])[c:17](-[c:29]3[n:30][c:31]([NH2:35])[n:32][cH:33][cH:34]3)[c:18]2[CH2:19][c:20]2[cH:21][c:22]([NH2:26])[cH:23][cH:24][cH:25]2)[CH2:14][CH2:15]1

Participants

7

Reactant 6

HCID 223AmmoniumHCID 312ChlorideHCID 962WaterHCID 312751,4-DioxaneHCID 67285760HCID 67285760, compoundHCID 129637703Oxymethylpurin

Product 1

HCID 672845333-(3-Amino-benzyl)-2-(2-amino-pyrimidin-4-yl)-1-methyl-4-oxo-1,4,6,7-tetrahydro-pyrrolo[3,2-c]pyridine-5-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-9639ddc91ee64c04b4ce67a9f8bd8e21
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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