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CAS 102282-28-0 C4:0 molecular structure lightbox
CAS RN: 102282-28-0

C4:0

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251118 1mg In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250427 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS102282-28-0
  • Purity/Analytical Methods: >99.0%
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102282-28-0 / trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-butanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

AKOS015914625 | Coenzyme a,s-butanoate,trilithium salt(9ci) | Butyryl coenzyme A lithium salt hydrate, >=90%

Standard CAS: 102282-28-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102282-28-0
Multi CAS
Yes
Molecular Formula
C25H39Li3N7O17P3S
Molecular Weight
855.500000
Exact Mass
855.181610
SMILES
[Li+].[Li+].[Li+].CCCC(=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/C25H42N7O17P3S.3Li/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32;;;/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40);;;/q;3*+1/p-3/t14-,18-,19-,20+,24-;;;/m1.../s1
InChIKey
SSSSPMGDEUHRDN-WSRMJXCZSA-K
Synonyms
AKOS015914625 Coenzyme a,s-butanoate,trilithium salt(9ci) Butyryl coenzyme A lithium salt hydrate, >=90%

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
9
Fraction Csp3
0.68
Rotatable bonds
21
H-bond acceptors
22
H-bond donors
6
Molar refractivity
175.35
TPSA
372.12

LogP / Solubility

WLOGP
-11.42
MLOGP
-9.97
XLogP3
-11.42
Consensus LogP
-10.94
Log S (ESOL)
3.32
Class (ESOL)
Highly soluble
Log S (Ali)
1.67
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.74
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)
-16.05

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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