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CAS 1334513-10-8 Sofosbuvir impurity J molecular structure lightbox
CAS RN: 1334513-10-8

Sofosbuvir impurity J

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250321 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1334513-10-8
  • Purity/Analytical Methods: >99.0%
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1334513-10-8 / propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Standard CAS: 1334513-10-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334513-10-8
Multi CAS
No
Molecular Formula
C22H30FN4O8P
Molecular Weight
528.500000
Exact Mass
528.178529
SMILES
C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=NC2=O)N)(C)F)O)OC3=CC=CC=C3
InChI
InChI=1S/C22H30FN4O8P/c1-13(2)33-19(29)14(3)26-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)27-11-10-17(24)25-21(27)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,26,31)(H2,24,25,30)/t14-,16+,18+,20+,22+,36-/m0/s1
InChIKey
JMTNHBQFZOWQKE-IQWMDFIBSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
3
Molar refractivity
126.79
TPSA
164.23

LogP / Solubility

WLOGP
1.95
MLOGP
1.75
XLogP3
0.7
Consensus LogP
1.47
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
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)
-4.56

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
7

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