CAS RN: 2070009-25-3
PSI-7977-13C-d3 (Sofosbuvir-13C-d3)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250525 | 1mg | Out of stock | 5-7 business days | Inquiry |
2070009-25-3 / propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-(trideuterio(113C)methyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Sofosbuvir 13CD3 | Psi-7977-13C-d3 | Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-(trideuterio(113C)methyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Basic Information
CAS
2070009-25-3
Multi CAS
Yes
Molecular Formula
C22FH29N3O9P
Molecular Weight
533.500000
Exact Mass
533.184730
SMILES
CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
InChI
InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1/i4+1D3
InChIKey
TTZHDVOVKQGIBA-VKRIPBSLSA-N
Synonyms
Sofosbuvir 13CD3
Psi-7977-13C-d3
Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-(trideuterio(113C)methyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
ARD160868CD3
HY-15005S
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
3
Molar refractivity
125.21
TPSA
158.18
LogP / Solubility
WLOGP
1.66
MLOGP
1.5
XLogP3
1
Consensus LogP
1.39
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
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)
-4.77
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
7
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