CAS RN: 116057-53-5
Isopentenyl Pyrophosphate TriaMMoniuM Salt
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250331 | 200μg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS116057-53-5
- Purity/Analytical Methods: >99.0%
116057-53-5 / azane;3-methylbut-3-enyl phosphono hydrogen phosphate
triazanium;[3-methylbut-3-enoxy(oxido)phosphoryl] phosphate | Diphosphoric acid, mono(3-methyl-3-butenyl) ester, triammonium salt (9CI) | Isopentenyl Pyrophosphate Triammonium Salt
Basic Information
CAS
116057-53-5
Multi CAS
Yes
Molecular Formula
C5H21N3O7P2
Molecular Weight
297.180000
Exact Mass
297.085474
SMILES
CC(=C)CCOP(=O)(O)OP(=O)(O)O.N.N.N
InChI
InChI=1S/C5H12O7P2.3H3N/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;;;/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8);3*1H3
InChIKey
JREYOWJEWZVAOR-UHFFFAOYSA-N
Synonyms
triazanium;[3-methylbut-3-enoxy(oxido)phosphoryl] phosphate
Diphosphoric acid, mono(3-methyl-3-butenyl) ester, triammonium salt (9CI)
Isopentenyl Pyrophosphate Triammonium Salt
gamma,gamma-Dimethylallyl Diphosphate-TA
DA-72837
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
6
Molar refractivity
63.4
TPSA
218.29
LogP / Solubility
WLOGP
1.66
MLOGP
1.48
XLogP3
1.66
Consensus LogP
1.6
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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