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

• ChemBase ID: 156062
• Molecular Formular: C15H41N4O10P3
• Molecular Mass: 530.428123
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 0.8941916
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -3.4859304
• LogD (pH = 7.4): -4.215434
• Log P: 3.1949346
• Molar Refractivity: 103.1166 cm^3
• Polarizability: 41.237778 Å^3
• Polar Surface Area: 171.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: methanol:ammonia solution
• Flash Point: 11 °C; 52 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (TLC)
• Packaging: vial of 200 μg
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C15H29O10P3 · 4NH3

DETAILS

Sigma Aldrich - F1928

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