Trifluoroacetic acid → Trifluoroacetic acid
Reaction equation
[C:94](=[O:95])([O:96][C:97]([CH3:98])([CH3:99])[CH3:100])[NH:101][CH:102]1[CH2:103][NH:104][CH2:105][CH2:106]1.[Cl:1][c:2]1[n:3][c:4]([NH:25][CH2:26][CH:27]([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)[c:5]2[n:6][cH:7][n:8]([CH:11]3[CH:12]([OH:24])[CH:13]([OH:23])[CH:14]([n:16]4[n:17][c:18]([CH2:21][CH3:22])[n:19][n:20]4)[CH2:15]3)[c:9]2[n:10]1.[F:40][C:41]([C:42](=[O:43])[OH:44])([F:45])[F:46].[c:47]1([CH:48]([c:49]2[cH:50][cH:51][cH:52][cH:53][cH:54]2)[CH2:55][NH:56][c:57]2[n:58][c:59]([NH:60][CH2:61][CH2:62][N:63]3[CH2:64][CH2:65][CH2:66][CH2:67][CH2:68]3)[n:69][c:70]3[c:71]2[n:72][cH:73][n:74]3[CH:75]2[CH2:76][CH:77]([n:78]3[cH:79][c:80]([CH2:81][OH:82])[cH:83][n:84]3)[CH:85]([OH:86])[CH:87]2[OH:88])[cH:89][cH:90][cH:91][cH:92][cH:93]1>>[F:40][C:41]([C:42](=[O:43])[OH:44])([F:45])[F:46].[c:2]1([N:104]2[CH2:103][CH:102]([NH:101][C:94](=[O:95])[O:96][C:97]([CH3:98])([CH3:99])[CH3:100])[CH2:106][CH2:105]2)[n:3][c:4]([NH:25][CH2:26][CH:27]([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)[c:5]2[n:6][cH:7][n:8]([CH:11]3[CH:12]([OH:24])[CH:13]([OH:23])[CH:14]([n:16]4[n:17][c:18]([CH2:21][CH3:22])[n:19][n:20]4)[CH2:15]3)[c:9]2[n:10]1Participants
6
Reactant 4
HCID 6422Trifluoroacetic acid
HCID 2757234tert-butyl N-(pyrrolidin-3-yl)carbamate
HCID 693496463-[6-(2,2-Diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol
HCID 866436693-[2-Chloro-6-(2,2-diphenyl-ethylamino)-purin-9-yl]-5-(5-ethyl-tetrazol-2-yl)-cyclopentane-1,2-diolProduct 2
Sources & evidence
- ORD record
- ord-affd8ff61b6b4b3ea7d9814ce01257e5
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (1/10)
Reaction notes
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