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CAS 135473-17-5 (2R,3R,4S,5R)-5-(6-benzamido-9H-purin-9-yl)-2-((benzoyloxy)methyl)-4-fluorotetrahydrofuran-3-yl benzoate(WXC03257) molecular structure lightbox
CAS RN: 135473-17-5

(2R,3R,4S,5R)-5-(6-benzamido-9H-purin-9-yl)-2-((benzoyloxy)methyl)-4-fluorotetrahydrofuran-3-yl benzoate(WXC03257)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260618 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS135473-17-5
  • Purity/Analytical Methods: >99.0%
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135473-17-5 / [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

Standard CAS: 135473-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135473-17-5
Multi CAS
No
Molecular Formula
C31H24FN5O6
Molecular Weight
581.500000
Exact Mass
581.171062
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)F
InChI
InChI=1S/C31H24FN5O6/c32-23-25(43-31(40)21-14-8-3-9-15-21)22(16-41-30(39)20-12-6-2-7-13-20)42-29(23)37-18-35-24-26(33-17-34-27(24)37)36-28(38)19-10-4-1-5-11-19/h1-15,17-18,22-23,25,29H,16H2,(H,33,34,36,38)/t22-,23+,25-,29-/m1/s1
InChIKey
QYZQBTPWIBSTSX-WJCHFDDQSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
27
Fraction Csp3
0.16
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
1
Molar refractivity
150.89
TPSA
134.53

LogP / Solubility

WLOGP
4.4
MLOGP
3.91
XLogP3
4.8
Consensus LogP
4.37
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-7.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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