tetraammonium [(3,7-dimethylocta-2,6-dien-1-yl phosphonato)oxy](phosphonatooxy)phosphinate

• ChemBase ID: 156061
• Molecular Formular: C10H33N4O10P3
• Molecular Mass: 462.311103
• Monoisotopic Mass: 462.14095317
• SMILES: CC(=CCC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])/C)C.[NH4+].[NH4+].[NH4+].[NH4+]
• Canonical SMILES: C/C(=C\COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])/CCC=C(C)C.[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C10H21O10P3.4H3N/c1-9(2)5-4-6-10(3)7-8-18-22(14,15)20-23(16,17)19-21(11,12)13;;;;/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H,16,17)(H2,11,12,13);4*1H3
• InChIKey: CLDSCDHQBOJXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraammonium [(3,7-dimethylocta-2,6-dien-1-yl phosphonato)oxy](phosphonatooxy)phosphinate
• IUPAC Traditional name: tetraammonium (3,7-dimethylocta-2,6-dien-1-yl phosphonato)oxy(phosphonatooxy)phosphinate
• Synonyms: trans-3,7-Dimethyl-2,6-octadienyl triphosphate ammonium salt; Geranyl triphosphate ammonium salt solution

Database IDs

• MDL Number: MFCD05865233
• PubChem SID: 162250199
• PubChem CID: 71312262

CALCULATED PROPERTIES

• Acid pKa: 0.8941916
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -5.1456447
• LogD (pH = 7.4): -5.8751483
• Log P: 1.5352203
• Molar Refractivity: 79.314 cm^3
• Polarizability: 32.46737 Å^3
• Polar Surface Area: 171.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• RID/ADR: UN 1993 3/PG 1
• Storage Temperature: -20°C

Product Information

• Packaging: vial of 200 μg
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C10H21O10P3 · 4NH3

DETAILS

Sigma Aldrich - G2418

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