Bicarbonate Ion → HCID 44547642, compound

HRID 2326423Notes

Reaction equation

HRID 2326423 reaction equation
[C:84](=[O:85])([OH:86])[O-:87].[CH3:47][N:48]([C:49]([N:50]([CH3:51])[CH3:52])=[N+:53]1[c:54]2[c:55]([n:56][cH:57][cH:58][cH:59]2)[N+:60]([O-:61])=[N:62]1)[CH3:63].[CH3:89][N:90]([CH3:91])[CH:92]=[O:93].[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:74]([N:75]([CH:76]([CH3:77])[CH3:78])[CH2:79][CH3:80])([CH3:81])[CH3:82].[NH2:33][CH:34]1[CH2:35][CH2:36][CH2:37][CH2:38][CH2:39]1.[Na+:88].[OH2:83].[OH:64][n:65]1[c:66]2[cH:67][cH:68][cH:69][cH:70][c:71]2[n:72][n:73]1.[P-:40]([F:41])([F:42])([F:43])([F:44])([F:45])[F:46]>>[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][CH:34]5[CH2:35][CH2:36][CH2:37][CH2:38][CH2:39]5)[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

11

Reactant 10

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 7965CyclohexylamineHCID 9886HexafluorophosphateHCID 757711-HydroxybenzotriazoleHCID 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 44547642HCID 44547642, compound

Sources & evidence

ORD record
ord-5e9d0c98fa224e97b5cd6a708e22c02d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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