CAS RN: 61093-23-0
bis(3′,5′)-cyclic diguanylic acid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260612 | 1mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS61093-23-0
- Purity/Analytical Methods: >99.0%
61093-23-0 / 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
Basic Information
CAS
61093-23-0
Multi CAS
Yes
Molecular Formula
C20H24N10O14P2
Molecular Weight
690.400000
Exact Mass
690.094869
InChI
InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
InChIKey
PKFDLKSEZWEFGL-MHARETSRSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
20
H-bond donors
8
Molar refractivity
146.26
TPSA
349.62
LogP / Solubility
WLOGP
-3.05
MLOGP
-2.62
XLogP3
-6.8
Consensus LogP
-4.16
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-9.1
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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