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CAS 1394157-34-6 (S)-methyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate molecular structure lightbox
CAS RN: 1394157-34-6

(S)-methyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260108 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1394157-34-6
  • Purity/Analytical Methods: >99.0%
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1394157-34-6 / methyl (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: 1394157-34-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394157-34-6
Multi CAS
No
Molecular Formula
C20H25FN3O9P
Molecular Weight
501.400000
Exact Mass
501.131245
SMILES
C[C@@H](C(=O)OC)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/C20H25FN3O9P/c1-12(17(27)30-3)23-34(29,33-13-7-5-4-6-8-13)31-11-14-16(26)20(2,21)18(32-14)24-10-9-15(25)22-19(24)28/h4-10,12,14,16,18,26H,11H2,1-3H3,(H,23,29)(H,22,25,28)/t12-,14+,16+,18+,20+,34?/m0/s1
InChIKey
SASYBZIIPQSWBV-HJDNSYGMSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
3
Molar refractivity
115.99
TPSA
158.18

LogP / Solubility

WLOGP
0.88
MLOGP
0.81
XLogP3
0.2
Consensus LogP
0.63
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.16

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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