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CAS 20535-16-4 9-(3′-fluoro-3′-deoxyxylofuranosyl)adenine molecular structure lightbox
CAS RN: 20535-16-4

9-(3′-fluoro-3′-deoxyxylofuranosyl)adenine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 25mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20535-16-4
  • Purity/Analytical Methods: >99.0%
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20535-16-4 / (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-2-(hydroxymethyl)oxolane-3,4-diol

Standard CAS: 20535-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20535-16-4
Multi CAS
No
Molecular Formula
C10H12FN5O4
Molecular Weight
285.230000
Exact Mass
285.087332
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@]([C@H](O3)CO)(O)F)O)N
InChI
InChI=1S/C10H12FN5O4/c11-10(19)4(1-17)20-9(6(10)18)16-3-15-5-7(12)13-2-14-8(5)16/h2-4,6,9,17-19H,1H2,(H2,12,13,14)/t4-,6+,9-,10+/m1/s1
InChIKey
HJQMFSDWWCLFTC-TWJUVVLDSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
4
Molar refractivity
62.8
TPSA
139.54

LogP / Solubility

WLOGP
-1.68
MLOGP
-1.47
XLogP3
-0.8
Consensus LogP
-1.32
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.36
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-5.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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