6-N-[(4-nitrophenyl)methyl]-2-N-{[3-(trifluoromethyl)phenyl]methyl}-9H-purine-2,6-diamine

• ChemBase编号: 153219
• 分子式: C20H16F3N7O2
• 平均质量: 443.3819496
• 单一同位素质量: 443.13175745
• SMILES: c1cc(cc(c1)C(F)(F)F)CNc1nc2c(c(n1)NCc1ccc(cc1)[N+](=O)[O-])nc[nH]2
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CNc1nc(NCc2cccc(c2)C(F)(F)F)nc2c1nc[nH]2
• InChI: InChI=1S/C20H16F3N7O2/c21-20(22,23)14-3-1-2-13(8-14)10-25-19-28-17(16-18(29-19)27-11-26-16)24-9-12-4-6-15(7-5-12)30(31)32/h1-8,11H,9-10H2,(H3,24,25,26,27,28,29)
• InChIKey: DDSBPUYZPWNNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-N-[(4-nitrophenyl)methyl]-2-N-{[3-(trifluoromethyl)phenyl]methyl}-9H-purine-2,6-diamine
• IUPAC传统名: 6-N-[(4-nitrophenyl)methyl]-2-N-{[3-(trifluoromethyl)phenyl]methyl}-9H-purine-2,6-diamine
• 别名: N2-(m-Trifluorobenzyl), N6-(p-nitrobenzyl)purine; N6-[(4-nitrophenyl)methyl]-N2-[[3-(trifluoromethyl)phenyl]methyl]-9H-Purine-2,6-diamine; N6-[(4-nitrophenyl)methyl]-N2-[[3-(trifluoromethyl)phenyl]methyl]-1H-Purine-2,6-diamine; TNP

登记号

• CAS号: 519178-28-0
• MDL号: MFCD16875436
• PubChem SID: 162247358
• PubChem CID: 16760513

理论计算性质

• Acid pKa: 9.724594
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.1884212
• LogD (pH = 7.4): 4.187173
• Log P: 4.1890345
• 摩尔折射率: 114.7561 cm^3
• 极化性: 40.336735 Å^3
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: yellow powder

安全信息

• 保存条件: protect from light
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H319
• GHS警示性声明: P264-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C20H16F3N7O2

详细说明

Sigma Aldrich - T3955

Biochem/physiol Actions
TNP is a potent and selective IP6K inhibitor; less selective inhibitor of IP3K. Discovery of TNP as an inositol trisphosphate (IP3) kinase inhibitor was first reported in 2002, However, a recent reference shows that TNP is more potent as an IP6K inhibitor, making it valuable for study of inositol pyrophosphates.