Isopentenyl diphosphate

HCID 1195CAS 358-71-4
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Basic information

Standard SMILES
C=C(C)CCOP(=O)(O)OP(=O)(O)O
InChIKey
NUHSROFQTUXZQQ-UHFFFAOYSA-N
Molecular formula
C5H12O7P2
Average molar mass
246.09 g/mol
Monoisotopic mass
246.00582598

Overview

Isopentenyl diphosphate is a prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent. It has a role as an antioxidant, an epitope, an antigen, a phosphoantigen, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of an isopentenyl diphosphate(3-).

Names & identifiers

Preferred name
Isopentenyl diphosphate
IUPAC
3-methylbut-3-enyl phosphono hydrogen phosphate
English name
ISOPENTENYL PYROPHOSPHATE AMMONIUM 200
Molecular formula
C5H12O7P2
Molecular weight
246.09

Names & synonyms

isopentenyl pyrophosphateisopentenyl diphosphate358-71-43-Methyl-3-butenyl pyrophosphate3-methylbut-3-enyl phosphono hydrogen phosphateIPPPMono(3-methyl-3-butenyl) diphosphatedelta3-Isopentenyl diphosphateDiphosphoric acid mono(3-methyl-3-butenyl) esterLSC8849M7BCHEBI:16584DTXSID80861893
Show more names
ISOPENTENYLDIPHOSPHATEisopentenylpyrophosphateNUHSROFQTUXZQQ-UHFFFAOYSA-NISOPENTENYL PYROPHOSPHATE AMMONIUM 2003-Methyl-3-butene-1-ol diphosphoric acidisopentenyl pyrophosphate ammonium*200 ug/vialDiphosphoric acid α-(3-methyl-3-butenyl) esterDiphosphoric acid P1-(3-methyl-3-butenyl) esterDiphosphoric acid,P-(3-methyl-3-buten-1-yl) ester
delta3-methyl-3-butenyl diphosphate({hydroxy[(3-methylbut-3-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid((hydroxy((3-methylbut-3-en-1-yl)oxy)phosphoryl)oxy)phosphonic acidRefChem:792034DTXCID008107473-methylbut-3-enyl diphosphate3-methylbut-3-en-1-yl trihydrogen diphosphateIsopentenyl-diphosphate

Database identifiers

CAS
358-71-4
PubChem CID
1195
DTXSID
DTXSID80861893
ChEMBL
CHEMBL356362
ChEBI
CHEBI:16584
UNII
LSC8849M7B
Nikkaji
J38.556E

Properties

Computed structural properties

XLogP
-0.9
Topological polar surface area
113 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
6
Heavy atoms
14

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C5 isoprenoids (hemiterpenes) [PR0101]
Physical DescriptionSolid
Collision Cross Section141.71 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physicochemical properties

Boiling point
417 · 417.0±38.0 °C(Predicted)
Density
1.542 · 1.542±0.06 g/cm3(Predicted)
storage temp.
20 °C · −20°C
pka
1.08 · 1.08±0.50(Predicted)
FDA UNII
8849 M7B · LSC8849M7B
Hazard Codes
T

Safety & regulation

Safety data

ridadr
UN 1230 3/PG 2
risk_code
10-23/24/25-39/23/24/25
hazard_code
T
safety_code
7-16-36/37-45

Chemistry & industry

Pharmacology

Tissue LocationsSpleen
Cellular LocationsPeroxisome
Metabolite PathwaysAlendronate Action Pathway

Upstream & downstream products

Suppliers14 total

广州佳途科技股份有限公司81960175 18933936954 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
上海心语生物科技有限公司13301728348 · [email protected]

Additional notes

DefinitionChEBI: A prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent.

Related reactions

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