Acetic Acid → HCID 67009449, compound

HRID 2139174Notes

Reaction equation

HRID 2139174 reaction equation
[C:43]([O:44][BH-:45]([O:46][C:47](=[O:48])[CH3:49])[O:50][C:51](=[O:52])[CH3:53])(=[O:54])[CH3:55].[CH3:58][C:59](=[O:60])[OH:61].[Na+:56].[O:1]=[c:2]1[n:3]([CH:29]2[CH2:30][CH2:31][C:32](=[O:35])[CH2:33][CH2:34]2)[c:4]2[n:5]([c:6]([CH2:23][CH2:24][CH3:25])[c:7]1[CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:15]3[c:16]([C:21]#[N:22])[cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]1)[n:26][cH:27][n:28]2.[O:36]1[CH2:37][CH2:38][CH:39]([NH2:42])[CH2:40][CH2:41]1.[O:62]1[CH2:63][CH2:64][CH2:65][CH2:66]1.[OH2:57]>>[O:1]=[c:2]1[n:3]([CH:29]2[CH2:30][CH2:31][CH:32]([NH:42][CH:39]3[CH2:38][CH2:37][O:36][CH2:41][CH2:40]3)[CH2:33][CH2:34]2)[c:4]2[n:5]([c:6]([CH2:23][CH2:24][CH3:25])[c:7]1[CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:15]3[c:16]([C:21]#[N:22])[cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]1)[n:26][cH:27][n:28]2

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 923Sodium ionHCID 962WaterHCID 8028TetrahydrofuranHCID 4192234-AminotetrahydropyranHCID 2724942TriacetoxyborohydrideHCID 670088534'-{[5-Oxo-4-(4-oxocyclohexyl)-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile

Product 1

HCID 67009449HCID 67009449, compound

Sources & evidence

ORD record
ord-d2fa8067222540a7b78922c8431b30df
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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