tetraammonium [(3-methylbut-2-en-1-yl phosphonato)oxy](phosphonatooxy)phosphinate

• ChemBase ID: 156060
• Molecular Formular: C5H25N4O10P3
• Molecular Mass: 394.194083
• Monoisotopic Mass: 394.07835291
• SMILES: CC(=CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C.[NH4+].[NH4+].[NH4+].[NH4+]
• Canonical SMILES: CC(=CCOP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])C.[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C5H13O10P3.4H3N/c1-5(2)3-4-13-17(9,10)15-18(11,12)14-16(6,7)8;;;;/h3H,4H2,1-2H3,(H,9,10)(H,11,12)(H2,6,7,8);4*1H3
• InChIKey: SZFMWLMKMIAZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraammonium [(3-methylbut-2-en-1-yl phosphonato)oxy](phosphonatooxy)phosphinate
• IUPAC Traditional name: tetraammonium (3-methylbut-2-en-1-yl phosphonato)oxy(phosphonatooxy)phosphinate
• Synonyms: 3-Methylbut-2-enyl triphosphate ammonium salt solution; Isopentenyl triphosphate ammonium salt solution

Database IDs

• MDL Number: MFCD04974498
• PubChem SID: 162250198
• PubChem CID: 71312260

CALCULATED PROPERTIES

• Acid pKa: 0.89419174
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -6.8053584
• LogD (pH = 7.4): -7.5348625
• Log P: -0.12449397
• Molar Refractivity: 55.5114 cm^3
• Polarizability: 23.806404 Å^3
• Polar Surface Area: 171.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• 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: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Concentration: 1 mg/mL in methanol: NH4OH (7:3)
• Packaging: vial of 200 μg
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C5H13O10P3 · 4NH3

DETAILS

Sigma Aldrich - I1282

Biochem/physiol Actions
Isoprenoid building block.