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CAS 102029-73-2 Acetyl coenzyme A sodium salt molecular structure lightbox
CAS RN: 102029-73-2

Acetyl coenzyme A sodium salt

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  • Product code: starshine_CAS102029-73-2
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102029-73-2 / Acetyl coenzyme A sodium salt

PHENOLPHTHALEINDIBUTYRATE | RefChem:1094955 | S-(2-(3-((4-(((5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethyl) ethanethioate

Standard CAS: 102029-73-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102029-73-2
Multi CAS
Yes
Molecular Formula
C23H38N7NaO17P3S
Molecular Weight
832.600000
Exact Mass
832.115544
SMILES
CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O.[Na]
InChI
InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)
InChIKey
ZSLZBFCDCINBPY-UHFFFAOYSA-N
Synonyms
PHENOLPHTHALEINDIBUTYRATE RefChem:1094955 S-(2-(3-((4-(((5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethyl) ethanethioate Acetyl Coenzyme A, Free acid Acetyl-CoenzymeA

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
9
Fraction Csp3
0.65
Rotatable bonds
19
H-bond acceptors
19
H-bond donors
9
Molar refractivity
178.53
TPSA
363.63

LogP / Solubility

WLOGP
-1.7
MLOGP
-1.42
XLogP3
-1.7
Consensus LogP
-1.61
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly 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)
-9

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

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