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Acetate → 1,3-dimethyl-1H-pyrazole-4-carboxylic acid {4-[3-cyclopropylmethyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-methyl-amide

HRID 955029
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HRID 955029 반응식
[CH3:44][C:45](=[O:46])[O-:47].[CH3:51][OH:52].[CH:1]1([CH2:4][n:5]2[c:6](=[O:42])[n:7]([CH2:34][c:35]3[c:36]([F:41])[cH:37][cH:38][cH:39][cH:40]3)[c:8](=[O:33])[c:9]3[nH:10][c:11]([CH2:14][c:15]4[cH:16][cH:17][c:18]([N:21]([C:22](=[O:23])[c:24]5[c:25]([CH3:31])[n:26][n:27]([CH3:30])[c:28]5[Cl:29])[CH3:32])[cH:19][cH:20]4)[n:12][c:13]23)[CH2:2][CH2:3]1.[Cl:48][CH2:49][Cl:50].[Na+:43]>>[CH:1]1([CH2:4][n:5]2[c:6](=[O:42])[n:7]([CH2:34][c:35]3[c:36]([F:41])[cH:37][cH:38][cH:39][cH:40]3)[c:8](=[O:33])[c:9]3[nH:10][c:11]([CH2:14][c:15]4[cH:16][cH:17][c:18]([N:21]([C:22](=[O:23])[c:24]5[c:25]([CH3:31])[n:26][n:27]([CH3:30])[cH:28]5)[CH3:32])[cH:19][cH:20]4)[n:12][c:13]23)[CH2:2][CH2:3]1
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반응물 5

HCID 175AcetateHCID 887MethanolHCID 923Sodium IonHCID 6344DichloromethaneHCID 865908345-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid {4-[3-cyclopropylmethyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-methyl-amide

생성물 1

HCID 86590837
1,3-dimethyl-1H-pyrazole-4-carboxylic acid {4-[3-cyclopropylmethyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-methyl-amide

출처 및 근거

ORD 기록
ord-2e70eda623f74fbebb55d2904a61344a
출처 데이터셋
Validation data from https://doi.org/10.1039/C8SC04228D
DOI
10.1039/C8SC04228D

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