tetraammonium (phosphonatooxy)[(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphonato)oxy]phosphinate

• ChemBase ID: 156063
• Molecular Formular: C20H49N4O10P3
• Molecular Mass: 598.545143
• Monoisotopic Mass: 598.26615368
• SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C.[NH4+].[NH4+].[NH4+].[NH4+]
• Canonical SMILES: C/C(=C\CC/C(=C/COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])/C)/CC/C=C(/CCC=C(C)C)\C.[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C20H37O10P3.4H3N/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-28-32(24,25)30-33(26,27)29-31(21,22)23;;;;/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H,26,27)(H2,21,22,23);4*1H3
• InChIKey: ZIEDXQKYPDHZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraammonium (phosphonatooxy)[(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphonato)oxy]phosphinate
• IUPAC Traditional name: tetraammonium phosphonatooxy(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphonato)oxyphosphinate
• Synonyms: all trans-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl triphosphate ammonium salt; Geranylgeranyl triphosphate ammonium salt solution

Database IDs

• MDL Number: MFCD05865234
• PubChem SID: 162250201
• PubChem CID: 71312265

CALCULATED PROPERTIES

• Acid pKa: 0.8941916
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.8262162
• LogD (pH = 7.4): -2.5557196
• Log P: 4.854649
• Molar Refractivity: 126.9192 cm^3
• Polarizability: 50.07275 Å^3
• Polar Surface Area: 171.14 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: methanol:ammonia solution
• Flash Point: 11 °C; 51.8 °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: 16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Packaging: vial of 200 μg
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C20H37O10P3 · 4NH3

DETAILS

Sigma Aldrich - G2668

Application
Isoprenoid building block
Physical form
Solution in methanol:10 mM ammonium hydroxide (7:3)