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CAS 24870-39-1 pentadecanoyl Coenzyme A molecular structure lightbox
CAS RN: 24870-39-1

pentadecanoyl Coenzyme A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250427 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS24870-39-1
  • Purity/Analytical Methods: >99.0%
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24870-39-1 / S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] pentadecanethioate

Standard CAS: 24870-39-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24870-39-1
Multi CAS
No
Molecular Formula
C36H64N7O17P3S
Molecular Weight
991.900000
Exact Mass
991.329226
SMILES
CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1
InChIKey
VLBCUOVMSMAIJC-VTINEICCSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
9
Fraction Csp3
0.78
Rotatable bonds
32
H-bond acceptors
19
H-bond donors
9
Molar refractivity
232.79
TPSA
363.63

LogP / Solubility

WLOGP
3.76
MLOGP
3.4
XLogP3
1.1
Consensus LogP
2.75
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-10.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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