![CAS 16595-02-1 [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxyphosphonic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/16595-02-1.gif)
CAS RN: 16595-02-1
[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxyphosphonic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250817 | 1ml | Confirm by inquiry | Inquiry |
- Product code: starshine_CAS16595-02-1
- Purity/Analytical Methods: >99.0%
16595-02-1 / [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Basic Information
CAS
16595-02-1
Multi CAS
No
Molecular Formula
C10H15N4O13P3
Molecular Weight
492.170000
Exact Mass
491.984848
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey
UFJPAQSLHAGEBL-RRKCRQDMSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
6
Molar refractivity
92.5
TPSA
252.85
LogP / Solubility
WLOGP
-0.89
MLOGP
-0.75
XLogP3
-5
Consensus LogP
-2.21
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-6.35
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
5
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