HCID178437223

3-[2-(3-aminopyrrolidin-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol

C32H38N10O2594.7 g/mol

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IDENTITY

结构与身份

标准SMILES: CCc1cnn(C2CC(n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(N)C5)nc43)C(O)C2O)n1
InChIKey: QBWZRILSETXTMN-UHFFFAOYSA-N
分子式: C32H38N10O2
平均分子量: 594.7 g/mol
单同位素质量: 594.31792049

COMPUTED

结构计算性质

已同步

XLogP: 3.2
极性表面积: 156 Å²
氢键供体: 4
氢键受体: 10
可旋转键: 9
重原子: 44
形式电荷: 0
复杂度: 903

REACTIONS

参与反应

7 条

HRID 180157 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

HRID 289742 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

HRID 812318 反应方程式

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

HRID 1117008 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

HRID 1126356 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

HRID 1214976 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

HRID 2318383 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D