![CAS 4097-04-5 A[5′]P5[5′]A SODIUM SALT molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4097-04-5.gif)
CAS RN: 4097-04-5
A[5′]P5[5′]A SODIUM SALT
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS4097-04-5
- Purity/Analytical Methods: >99.0%
4097-04-5 / pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Basic Information
CAS
4097-04-5
Multi CAS
Yes
Molecular Formula
C20H24N10NA5O22P5
Molecular Weight
1026.300000
Exact Mass
1025.924319
InChI
InChI=1S/C20H29N10O22P5.5Na/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30;;;;;/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26);;;;;/q;5*+1/p-5/t7-,8-,11-,12-,13-,14-,19-,20-;;;;;/m1...../s1
InChIKey
NNMFUJJMJIYTSP-CSMIRWGRSA-I
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
16
H-bond acceptors
32
H-bond donors
6
Molar refractivity
165.59
TPSA
494.65
LogP / Solubility
WLOGP
-20.47
MLOGP
-17.91
XLogP3
-20.47
Consensus LogP
-19.62
Log S (ESOL)
7.53
Class (ESOL)
Highly soluble
Log S (Ali)
6.8
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.74
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)
-23.51
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
10
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