[email protected]
CAS 108347-83-7 (C5:1) COENZYME A LITHIUM SALT molecular structure lightbox
CAS RN: 108347-83-7

(C5:1) COENZYME A LITHIUM SALT

Product Availability

Choose a grade to view its available package options.

2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250303 10mg In stock Inquiry
Batchno.20260316 5mg Out of stock Inquiry
  • Product code: starshine_CAS108347-83-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

108347-83-7 / (C5:1) COENZYME A LITHIUM SALT

(c5:1)Coenzyme a lithium salt | BETA-METHYLCROTONYL COENZYME A LITHIUM SALT

Standard CAS: 108347-83-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108347-83-7
Multi CAS
Yes
Molecular Formula
C26H42LiN7O17P3S
Molecular Weight
856.600000
Exact Mass
856.173079
SMILES
[Li].CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C
InChI
InChI=1S/C26H42N7O17P3S.Li/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33;/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41);
InChIKey
XFSTZOBMDWRSLY-UHFFFAOYSA-N
Synonyms
(c5:1)Coenzyme a lithium salt BETA-METHYLCROTONYL COENZYME A LITHIUM SALT

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
20
H-bond acceptors
19
H-bond donors
9
Molar refractivity
192.28
TPSA
363.63

LogP / Solubility

WLOGP
-0.75
MLOGP
-0.58
XLogP3
-0.75
Consensus LogP
-0.69
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.48

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us