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CAS 129054-67-7 3′-Deoxy-3′-fluoro-N6-benzoyladenosine molecular structure lightbox
CAS RN: 129054-67-7

3′-Deoxy-3′-fluoro-N6-benzoyladenosine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS129054-67-7
  • Purity/Analytical Methods: >99.0%
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129054-67-7 / N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

Standard CAS: 129054-67-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129054-67-7
Multi CAS
No
Molecular Formula
C17H16FN5O4
Molecular Weight
373.300000
Exact Mass
373.118632
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)CO)F)O
InChI
InChI=1S/C17H16FN5O4/c18-11-10(6-24)27-17(13(11)25)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26)/t10-,11-,13-,17-/m1/s1
InChIKey
VYUHZFMIVSJGRA-YAMOITTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
91.62
TPSA
122.39

LogP / Solubility

WLOGP
0.67
MLOGP
0.61
XLogP3
0.4
Consensus LogP
0.56
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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