tetraammonium (phosphonatooxy)[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl phosphonato)oxy]phosphinate

• ChemBase编号: 156062
• 分子式: C15H41N4O10P3
• 平均质量: 530.428123
• 单一同位素质量: 530.20355342
• SMILES: CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C.[NH4+].[NH4+].[NH4+].[NH4+]
• Canonical SMILES: C/C(=C\COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])/CC/C=C(/CCC=C(C)C)\C.[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C15H29O10P3.4H3N/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18;;;;/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18);4*1H3
• InChIKey: PKNKGXPLZFBJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tetraammonium (phosphonatooxy)[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl phosphonato)oxy]phosphinate
• IUPAC传统名: tetraammonium farnesyl triphosphate
• 别名: 3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl triphosphate ammonium salt; Farnesyl triphosphate ammonium salt solution

登记号

• MDL号: MFCD05865232
• PubChem SID: 162250200
• PubChem CID: 71312264

理论计算性质

• Acid pKa: 0.8941916
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.4859304
• LogD (pH = 7.4): -4.215434
• Log P: 3.1949346
• 摩尔折射率: 103.1166 cm^3
• 极化性: 41.237778 Å^3
• 极化表面积: 171.14 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: methanol:ammonia solution
• 闪点: 11 °C; 52 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1230
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-23/24/25-39/23/24/25
• 安全公开号: 7-16-36/37-45
• RID/ADR: UN 1230 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (TLC)
• 包装: vial of 200 μg
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C15H29O10P3 · 4NH3

详细说明

Sigma Aldrich - F1928

Other Notes
Possibly involved in isoprenoid metabolism
Physical form
Solution in methanol:10 mM ammonium hydroxide (7:3)