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CAS 102185-37-5 BENZOYL COENZYME A LITHIUM SALT molecular structure lightbox
CAS RN: 102185-37-5

BENZOYL COENZYME A LITHIUM SALT

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260210 1mg In stock Shanghai, Shandong Inquiry
Batchno.20250425 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS102185-37-5
  • Purity/Analytical Methods: >99.0%
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102185-37-5 / S-[2-[3-[[(2R)-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]ethyl] benzenecarbothioate

Benzoyl Coenzyme A, Lithium salt | BENZOYL COENZYME A LITHIUM | MFCD00078942

Standard CAS: 102185-37-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
102185-37-5
Multi CAS
Yes
Molecular Formula
C28H40N7O17P3S
Molecular Weight
871.600000
Exact Mass
871.141425
SMILES
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)NCCSC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
VEVJTUNLALKRNO-TYHXJLICSA-N
Synonyms
Benzoyl Coenzyme A, Lithium salt BENZOYL COENZYME A LITHIUM MFCD00078942

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
20
H-bond acceptors
19
H-bond donors
9
Molar refractivity
192.86
TPSA
363.63

LogP / Solubility

WLOGP
-0.02
MLOGP
0.06
XLogP3
-4
Consensus LogP
-1.32
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
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)
-8.05

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
8

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