Acetate → 1-Methyl-3-phenyl-7-(2-cyano-benzyl)-8-chloro-xanthine

HRID 147713Notes

Reaction equation

HRID 147713 reaction equation
[C:39]([NH:40][c:41]1[cH:42][cH:43][cH:44][cH:45][c:46]1[C:47](=[O:48])[CH2:49][n:50]1[c:51](=[O:52])[c:53]2[n:54]([CH2:55][CH:56]=[C:57]([CH3:58])[CH3:59])[c:60]([N:61]3[CH2:62][CH2:63][CH2:64][CH:65]([NH:66][C:67]([O:68][C:69]([CH3:70])([CH3:71])[CH3:72])=[O:73])[CH2:74]3)[n:75][c:76]2[n:77]([CH3:78])[c:79]1=[O:80])(=[O:81])[CH3:82].[C:86]([O-:87])(=[O:88])[CH3:89].[C:91]([O-:92])(=[O:93])[CH3:94].[CH2:83]([Cl:84])[Cl:85].[CH3:1][n:2]1[c:3](=[O:4])[nH:5][c:6]2[n:7][c:8]([Cl:22])[n:9]([CH2:13][c:14]3[c:15]([C:20]#[N:21])[cH:16][cH:17][cH:18][cH:19]3)[c:10]2[c:11]1=[O:12].[Cu+2:90].[c:23]1([O:29][B:30]([OH:31])[OH:32])[cH:24][cH:25][cH:26][cH:27][cH:28]1.[cH:33]1[cH:34][cH:35][n:36][cH:37][cH:38]1>>[CH3:1][n:2]1[c:3](=[O:4])[n:5](-[c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:6]2[n:7][c:8]([Cl:22])[n:9]([CH2:13][c:14]3[c:15]([C:20]#[N:21])[cH:16][cH:17][cH:18][cH:19]3)[c:10]2[c:11]1=[O:12]

Participants

8

Reactant 7

HCID 175Acetate2×HCID 1049PyridineHCID 6344DichloromethaneHCID 27099Cupric cationHCID 78412Phenyl dihydrogen orthoborateHCID 575145401-Methyl-7-(2-cyano-benzyl)-8-chloro-xanthineHCID 66723763tert-butyl N-[1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

Product 1

HCID 667540151-Methyl-3-phenyl-7-(2-cyano-benzyl)-8-chloro-xanthine

Sources & evidence

ORD record
ord-a56fd849e0ba46e7ad638f3a9807deb5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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