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13058-04-3 molecular structure
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({hydroxy[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]phosphoryl}oxy)phosphonic acid

ChemBase ID: 155166
Molecular Formular: C15H28O7P2
Molecular Mass: 382.326142
Monoisotopic Mass: 382.1310265
SMILES and InChIs

SMILES:
CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C
Canonical SMILES:
C/C(=C\COP(=O)(OP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)\C
InChI:
InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)
InChIKey:
VWFJDQUYCIWHTN-UHFFFAOYSA-N

Cite this record

CBID:155166 http://www.chembase.cn/molecule-155166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({hydroxy[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]phosphoryl}oxy)phosphonic acid
{[hydroxy({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid
IUPAC Traditional name
farnesyl diphosphate
Synonyms
3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl pyrophosphate ammonium salt
FPP
Farnesyl pyrophosphate ammonium salt
Diphosphoric Acid P-[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl] Ester Ammonium Salt
(E,E)-Diphosphoric Acid Mono(3,7,11-trimethyl-2,6,10-dodecatrienyl) Ester Triammonium Salt
Farnesyl Pyrophosphate Triammonium Salt
CAS Number
13058-04-3
116057-57-9
MDL Number
MFCD00189688
PubChem SID
24894923
162249304
PubChem CID
445713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 445713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7672187  H Acceptors
H Donor LogD (pH = 5.5) -0.78978175 
LogD (pH = 7.4) -1.4174509  Log P 3.616733 
Molar Refractivity 96.7305 cm3 Polarizability 37.048374 Å3
Polar Surface Area 113.29 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
methanol:ammonia solution expand Show data source
Pale Yellow Low Melting Solid expand Show data source
Flash Point
16 °C expand Show data source
60.8 °F expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1230 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
Safety Statements
16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301 + H311 + H331-H315-H319-H370 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
rat ... Fnta(25318) expand Show data source
Purity
≥95% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
vial of 200 μg expand Show data source
Empirical Formula (Hill Notation)
C15H37N3O7P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - F6892 external link
Biochem/physiol Actions
Isoprenoid from the intracellular mevalonate pathway used for prenylation of several low molecular mass G proteins, including Ras.
Packaging
1 vial in poly bottle
5 vials in poly bottle
Physical form
Solution in methanol: 10mM aqueous NH4OH (7:3)Actual concentration given on label
Toronto Research Chemicals - F102470 external link
Isoprenoid from the intracellular mevalonate pathway used for prenylation of several low molecular mass G proteins, including Ras.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Correll, C., et al.: J. Biol. Chem., 269, 17390 (1994)
  • • Moura, I., et al.: Antimicrob. Agents Chemother., 45, 2553 (1994)
  • • Gana-Weisz, M., et al.: Clin. Cancer Res., 8, 555 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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