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CAS 2164516-85-0 Sofosbuvir Impurity 19 molecular structure lightbox
CAS RN: 2164516-85-0

Sofosbuvir Impurity 19

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250205 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2164516-85-0
  • Purity/Analytical Methods: >99.0%
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2164516-85-0 / ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Standard CAS: 2164516-85-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2164516-85-0
Multi CAS
No
Molecular Formula
C21H27FN3O9P
Molecular Weight
515.400000
Exact Mass
515.146895
SMILES
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
InChI
InChI=1S/C21H27FN3O9P/c1-4-31-18(28)13(2)24-35(30,34-14-8-6-5-7-9-14)32-12-15-17(27)21(3,22)19(33-15)25-11-10-16(26)23-20(25)29/h5-11,13,15,17,19,27H,4,12H2,1-3H3,(H,24,30)(H,23,26,29)/t13-,15+,17+,19+,21+,35-/m0/s1
InChIKey
HRGZELWFPQCNNG-NQVPMCNCSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
3
Molar refractivity
120.61
TPSA
158.18

LogP / Solubility

WLOGP
1.27
MLOGP
1.15
XLogP3
0.6
Consensus LogP
1.01
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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