Bicarbonate Ion → HCID 58015023, compound

HRID 2157112Notes

Reaction equation

HRID 2157112 reaction equation
[C:75](=[O:76])([OH:77])[O-:78].[CH3:48][N:49]([C:50]([N:51]([CH3:52])[CH3:53])=[N+:54]1[c:55]2[c:56]([n:57][cH:58][cH:59][cH:60]2)[N+:61]([O-:62])=[N:63]1)[CH3:64].[CH3:80][N:81]([CH3:82])[CH:83]=[O:84].[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:33]1([CH2:39][NH2:40])[CH2:34][CH2:35][CH2:36][CH2:37][CH2:38]1.[CH:65]([N:66]([CH:67]([CH3:68])[CH3:69])[CH2:70][CH3:71])([CH3:72])[CH3:73].[Na+:79].[OH2:74].[P-:41]([F:42])([F:43])([F:44])([F:45])([F:46])[F:47]>>[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:40][CH2:39][CH:33]5[CH2:34][CH2:35][CH2:36][CH2:37][CH2:38]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

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 76688CyclohexanemethylamineHCID 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 58015023HCID 58015023, compound

Sources & evidence

ORD record
ord-4d1843ea64684abbbb640744165cdefb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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