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CAS 18439-24-2 COENZYME A TRILITHIUM SALT molecular structure lightbox
CAS RN: 18439-24-2

COENZYME A TRILITHIUM SALT

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  • Product code: starshine_CAS18439-24-2
  • Purity/Analytical Methods: >99.0%
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18439-24-2 / trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

Standard CAS: 18439-24-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18439-24-2
Multi CAS
No
Molecular Formula
C21H33Li3N7O16P3S
Molecular Weight
785.400000
Exact Mass
785.139746
SMILES
[Li+].[Li+].[Li+].CC(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-])[C@H](C(=O)NCCC(=O)NCCS)O
InChI
InChI=1S/C21H36N7O16P3S.3Li/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;/q;3*+1/p-3/t11-,14-,15-,16+,20-;;;/m1.../s1
InChIKey
QSCBPHBAFBVXRK-FFKZSOHASA-K

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
18
H-bond acceptors
21
H-bond donors
7
Molar refractivity
156.83
TPSA
355.05

LogP / Solubility

WLOGP
-12.55
MLOGP
-10.97
XLogP3
-12.55
Consensus LogP
-12.02
Log S (ESOL)
4.25
Class (ESOL)
Highly soluble
Log S (Ali)
3.06
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.49
Class (SILICOS-IT)
Highly soluble

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)
-16.42

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
8

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

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