Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-1-methyl-1H-pyrrole-3-carboxylic acid 分子结构式](/api/mol/58981063/svg/360x280.svg)
HCID58981063
5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-1-methyl-1H-pyrrole-3-carboxylic acid
5-[2-[(5-chloro-1H-indol-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carboxylic acid
C25H25ClN6O4509 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)O)cn3C)n(Cc3c[nH]c4ccc(Cl)cc34)nc21
- InChIKey
- AHPLMHJFNWSURW-UHFFFAOYSA-N
- 分子式
- C25H25ClN6O4
- 平均分子量
- 509 g/mol
- 单同位素质量
- 508.162581
COMPUTED
结构计算性质
- XLogP
- 3.1
- 极性表面积
- 116 Ų
- 氢键供体
- 2
- 氢键受体
- 5
- 可旋转键
- 6
- 重原子
- 36
- 形式电荷
- 0
- 复杂度
- 891
ALIASES
名称与别名
SCHEMBL5400083AHPLMHJFNWSURW-UHFFFAOYSA-N5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-1-methyl -1H-pyrrole-3-carboxylic acid5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-1-methyl 1H-pyrrole-3-carboxylic acid5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-1-methyl-1H-pyrrole-3-carboxylic acid
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
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uspto-grants-2007_10 · 10.6084/m9.figshare.5104873.v1 · US07285558B2
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uspto-grants-2007_10 · 10.6084/m9.figshare.5104873.v1 · US07285558B2
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