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CAS 2173637-26-6 [(2R,3S,4R,5R)-5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(benzoyloxy)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate molecular structure lightbox
CAS RN: 2173637-26-6

[(2R,3S,4R,5R)-5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(benzoyloxy)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

  • Product code: SSC-104898
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2173637-26-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

2173637-26-6 / [(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

Standard CAS: 2173637-26-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2173637-26-6
Multi CAS
No
Molecular Formula
C31H26FN3O7
Molecular Weight
571.600000
Exact Mass
571.175478
SMILES
C[C@]1([C@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F
InChI
InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25+,29-,31-/m1/s1
InChIKey
MXEQSUUFNWPUJH-LZGGDHGXSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
1
Molar refractivity
148.69
TPSA
125.82

LogP / Solubility

WLOGP
4.2
MLOGP
3.74
XLogP3
4.3
Consensus LogP
4.08
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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