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CAS 103192-48-9 GLUTARYL COENZYME A LITHIUM SALT molecular structure lightbox
CAS RN: 103192-48-9

GLUTARYL COENZYME A LITHIUM SALT

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  • Product code: starshine_CAS103192-48-9
  • Purity/Analytical Methods: >99.0%
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103192-48-9 / lithium 5-[2-[3-[[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]ethylsulfanyl]-5-oxopentanoate

Glutaryl coenzyme A | 5-[2-[3-[[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]ethylsulfanyl]-5-oxopentanoic acid | Glutaryl coenzyme A Litium salt

Standard CAS: 103192-48-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103192-48-9
Multi CAS
Yes
Molecular Formula
C26H41LiN7O19P3S
Molecular Weight
887.600000
Exact Mass
887.155083
SMILES
[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(C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)[O-])O
InChI
InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21?,25-/m1/s1
InChIKey
SYKWLIJQEHRDNH-KRPIADGTSA-N
Synonyms
Glutaryl coenzyme A 5-[2-[3-[[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]ethylsulfanyl]-5-oxopentanoic acid Glutaryl coenzyme A Litium salt DTXSID30953358 SYKWLIJQEHRDNH-KRPIADGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
9
Fraction Csp3
0.65
Rotatable bonds
23
H-bond acceptors
21
H-bond donors
9
Molar refractivity
185.96
TPSA
403.76

LogP / Solubility

WLOGP
-5.41
MLOGP
-4.68
XLogP3
-5.41
Consensus LogP
-5.17
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-11.98

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

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