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CAS 103404-51-9 DL-BETA-HYDROXYBUTYRYL COENZYME A LITHIUM SALT molecular structure lightbox
CAS RN: 103404-51-9

DL-BETA-HYDROXYBUTYRYL COENZYME A LITHIUM SALT

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251003 1mg In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250904 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS103404-51-9
  • Purity/Analytical Methods: >99.0%
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103404-51-9 / trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxybutanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] phosphate

DL-3- Hydroxybutyryl coenzyme A lithium salt | OH butyryl CoA | S00356a

Standard CAS: 103404-51-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103404-51-9
Multi CAS
Yes
Molecular Formula
C25H39Li3N7O18P3S
Molecular Weight
871.500000
Exact Mass
871.176525
SMILES
[Li+].[Li+].[Li+].CC(CC(=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)O
InChI
InChI=1S/C25H42N7O18P3S.3Li/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32;;;/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41);;;/q;3*+1/p-3/t13?,14-,18-,19-,20+,24-;;;/m1.../s1
InChIKey
OVAWKNZLRFPNGG-YNPPOMEISA-K
Synonyms
DL-3- Hydroxybutyryl coenzyme A lithium salt OH butyryl CoA S00356a C25H42LiN7O18P3S HWNYNXALHOUFMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
9
Fraction Csp3
0.68
Rotatable bonds
21
H-bond acceptors
23
H-bond donors
7
Molar refractivity
176.74
TPSA
392.35

LogP / Solubility

WLOGP
-12.45
MLOGP
-10.87
XLogP3
-12.45
Consensus LogP
-11.92
Log S (ESOL)
3.87
Class (ESOL)
Highly soluble
Log S (Ali)
2.28
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.49
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)
-16.87

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

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