CAS RN: 151837-09-1
ADENOSINE 3′,5′-CYCLIC MONOPHOSPHOROTHIOATE, RP-ISOMER, TRIETHYLAMMONIUM SALT
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250417 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS151837-09-1
- Purity/Analytical Methods: >99.0%
151837-09-1 / (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;N,N-diethylethanamine
Basic Information
CAS
151837-09-1
Multi CAS
No
Molecular Formula
C16H27N6O5PS
Molecular Weight
446.500000
Exact Mass
446.150126
SMILES
CCN(CC)CC.C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=S)(O1)O
InChI
InChI=1S/C10H12N5O5PS.C6H15N/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7;1-4-7(5-2)6-3/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13);4-6H2,1-3H3/t4-,6-,7-,10-,21?;/m1./s1
InChIKey
OXIPZMKSNMRTIV-NVGWRVNNSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
3
Molar refractivity
110.44
TPSA
141.01
LogP / Solubility
WLOGP
0.65
MLOGP
0.6
XLogP3
0.65
Consensus LogP
0.63
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-4.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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