4,7-dimethyl-4H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

• ChemBase编号: 154854
• 分子式: C7H7N5O2
• 平均质量: 193.16278
• 单一同位素质量: 193.05997449
• SMILES: Cn1cnnc2c(=O)n(c(=O)nc12)C
• Canonical SMILES: O=c1nc2n(C)cnnc2c(=O)n1C
• InChI: InChI=1S/C7H7N5O2/c1-11-3-8-10-4-5(11)9-7(14)12(2)6(4)13/h3H,1-2H3
• InChIKey: NPCKGFVURBYUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethyl-4H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• IUPAC传统名: 4,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
• 别名: 1,6-Dimethyl-pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione; Toxoflavin; Xanthothricin; PKF118-310

登记号

• CAS号: 84-82-2
• PubChem SID: 162248992
• PubChem CID: 71312008

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.98064256
• LogD (pH = 7.4): -0.9806425
• Log P: -0.9806425
• 摩尔折射率: 46.4097 cm^3
• 极化性: 16.948042 Å^3
• 极化表面积: 77.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥15 mg/mL
• 外观: white to tan powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 28
• 安全公开号: 45-46
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C7H7N5O2

详细说明

Sigma Aldrich - K4394

Biochem/physiol Actions
PKF118-310 is an antagonist of the Tcf4/b-catenin signaling. The compound disrupts the Tcf4/b-catenin complex and inhibits expression of Tcf4 responsive genes. PKF118-310 inhibits expression of survivin and induces apoptosis in HCC, colon tumor and lymphocytic leukemia cell lines.