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CAS 1233335-82-4 Sofosbuvir Impurity molecular structure lightbox
CAS RN: 1233335-82-4

Sofosbuvir Impurity

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260521 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1233335-82-4
  • Purity/Analytical Methods: >99.0%
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1233335-82-4 / [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid

Standard CAS: 1233335-82-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233335-82-4
Multi CAS
No
Molecular Formula
C16H25FN3O9P
Molecular Weight
453.360000
Exact Mass
453.131245
SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(O)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O
InChI
InChI=1S/C16H25FN3O9P/c1-8(2)28-13(23)9(3)19-30(25,26)27-7-10-12(22)16(4,17)14(29-10)20-6-5-11(21)18-15(20)24/h5-6,8-10,12,14,22H,7H2,1-4H3,(H,18,21,24)(H2,19,25,26)/t9-,10+,12+,14+,16+/m0/s1
InChIKey
IPNWIJCJSQLNQC-BDQOCJAMSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
4
Molar refractivity
100.36
TPSA
169.18

LogP / Solubility

WLOGP
-0.43
MLOGP
-0.35
XLogP3
-1.4
Consensus LogP
-0.73
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
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)
-5.79

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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