CAS RN: 61368-63-6
2′,3′-O-(2,4,6-TRINITROPHENYL) ADENOSINE 5′-TRIPHOSPHATE MONOLITHIUM TRISODIUM SALT
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260623 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS61368-63-6
- Purity/Analytical Methods: >99.0%
61368-63-6 / [[[4'-(6-amino-5H-purin-9-ium-9-yl)-1,3,5-trinitrospiro[cyclohexa-1,3-diene-6,2'-furo[3,4-d][1,3]dioxole]-6'-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
Basic Information
CAS
61368-63-6
Multi CAS
Yes
Molecular Formula
C16H12N8O19P3
Molecular Weight
713.200000
Exact Mass
712.943156
InChI
InChI=1S/C16H13N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,8,10,17H,3H2,(H4,31,32,33,34,35,36,37)/p-1
InChIKey
NHXFSKZBEIIARS-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
11
H-bond acceptors
21
H-bond donors
3
Molar refractivity
135.17
TPSA
392.61
LogP / Solubility
WLOGP
-1.84
MLOGP
-1.56
XLogP3
-4.9
Consensus LogP
-2.77
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
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)
-8.38
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
8.5
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