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CAS 123402-20-0 3′-Fluoro-3′-deoxycytidine molecular structure lightbox
CAS RN: 123402-20-0

3′-Fluoro-3′-deoxycytidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250727 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS123402-20-0
  • Purity/Analytical Methods: >99.0%
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123402-20-0 / 4-amino-1-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

Standard CAS: 123402-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123402-20-0
Multi CAS
No
Molecular Formula
C9H12FN3O4
Molecular Weight
245.210000
Exact Mass
245.081184
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)F)O
InChI
InChI=1S/C9H12FN3O4/c10-6-4(3-14)17-8(7(6)15)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7-,8-/m1/s1
InChIKey
PKOBNLOZXOHYOP-XVFCMESISA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
54.81
TPSA
110.6

LogP / Solubility

WLOGP
-1.59
MLOGP
-1.39
XLogP3
-1.7
Consensus LogP
-1.56
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.18
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)
-5.34

Drug-likeness / Medicinal Chemistry

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

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