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CAS 21679-12-9 2′-DEOXY-2-FLUOROADENOSINE molecular structure lightbox
CAS RN: 21679-12-9

2′-DEOXY-2-FLUOROADENOSINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260425 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS21679-12-9
  • Purity/Analytical Methods: >99.0%
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21679-12-9 / (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

Standard CAS: 21679-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21679-12-9
Multi CAS
No
Molecular Formula
C10H12FN5O3
Molecular Weight
269.230000
Exact Mass
269.092417
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)F)N)CO)O
InChI
InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
InChIKey
ZWPYUXAXLRFWQC-KVQBGUIXSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
61.31
TPSA
119.31

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.71
XLogP3
0.3
Consensus LogP
-0.41
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
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)
-4.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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