CAS RN: 1621884-22-7
AODDRWVLAXJCBA-UHFFFAOYSA-N
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1621884-22-7
- Purity/Analytical Methods: >99.0%
1621884-22-7 / tetrasodium;[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Basic Information
CAS
1621884-22-7
Multi CAS
No
Molecular Formula
C10H12FN2Na4O14P3
Molecular Weight
588.090000
Exact Mass
587.907619
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)F.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C10H16FN2O14P3.4Na/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19;;;;/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19);;;;/q;4*+1/p-4/t5-,7-,8-,10-;;;;/m1..../s1
InChIKey
MEVRFPOAFPAGDY-DLULJLDFSA-J
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
2
Molar refractivity
81.69
TPSA
255.46
LogP / Solubility
WLOGP
-15.65
MLOGP
-13.72
XLogP3
-15.65
Consensus LogP
-15.01
Log S (ESOL)
6.77
Class (ESOL)
Highly soluble
Log S (Ali)
6.91
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.54
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-17.42
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
5.5
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