Bicarbonate Ion → HCID 44548266, compound

HRID 151851Notes

Reaction equation

HRID 151851 reaction equation
[C:79](=[O:80])([OH:81])[O-:82].[CH3:52][N:53]([C:54]([N:55]([CH3:56])[CH3:57])=[N+:58]1[c:59]2[c:60]([n:61][cH:62][cH:63][cH:64]2)[N+:65]([O-:66])=[N:67]1)[CH3:68].[CH3:84][N:85]([CH3:86])[CH:87]=[O:88].[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:69]([N:70]([CH:71]([CH3:72])[CH3:73])[CH2:74][CH3:75])([CH3:76])[CH3:77].[NH2:33][CH2:34][CH2:35][c:36]1[cH:37][nH:38][c:39]2[cH:40][cH:41][cH:42][cH:43][c:44]12.[Na+:83].[OH2:78].[P-:45]([F:46])([F:47])([F:48])([F:49])([F:50])[F:51]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:28])[NH:33][CH2:34][CH2:35][c:36]5[cH:37][nH:38][c:39]6[cH:40][cH:41][cH:42][cH:43][c:44]56)[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 1150TryptamineHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 252529054-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b][1,4]diazepin-2-ylamino)-3-methoxybenzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 44548266HCID 44548266, compound

Sources & evidence

ORD record
ord-8a91fadcbb20437586eacab5fb471851
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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