HCID225209

1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purine-8-carboxylic acid

1,3-dimethyl-2,6-dioxo-7H-purine-8-carboxylic acid

C8H8N4O4224.17 g/molCAS 5439-47-4

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IDENTITY

结构与身份

标准SMILES: Cn1c(=O)c2[nH]c(C(=O)O)nc2n(C)c1=O
InChIKey: CUADZKWWQWDTQE-UHFFFAOYSA-N
分子式: C8H8N4O4
平均分子量: 224.17 g/mol
单同位素质量: 224.05455475

COMPUTED

结构计算性质

等待补全

XLogP: -0.2
极性表面积: 107 Å²
氢键供体: 2
氢键受体: 5
可旋转键: 1
重原子: 16
形式电荷: 0
复杂度: 371

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 11 条

1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purine-8-carboxylic acid5439-47-41,3-dimethyl-2,6-dioxo-7H-purine-8-carboxylic acid8-Theophyllinecarboxylic acid8-carboxytheophyllineSCHEMBL3369548DTXSID10279861CUADZKWWQWDTQE-UHFFFAOYSA-NNSC14359NSC-14359DS-008328

REACTIONS

参与反应

4 条

uspto-grants-2010_06 · 10.6084/m9.figshare.5104873.v1 · US07741341B2

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uspto-grants-2010_06 · 10.6084/m9.figshare.5104873.v1 · US07741341B2

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

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Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D

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