CAS RN: 1820580-34-4
2′-Deoxy-2′-fluorocytidine hydrate
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1820580-34-4
- Purity/Analytical Methods: >99.0%
1820580-34-4 / 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate
Basic Information
CAS
1820580-34-4
Multi CAS
No
Molecular Formula
C9H14FN3O5
Molecular Weight
263.220000
Exact Mass
263.091749
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)F.O
InChI
InChI=1S/C9H12FN3O4.H2O/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16;/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16);1H2/t4-,6-,7-,8-;/m1./s1
InChIKey
KUYKYENKWWNPHG-IAIGYFSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
58.42
TPSA
142.1
LogP / Solubility
WLOGP
-2.41
MLOGP
-2.11
XLogP3
-2.41
Consensus LogP
-2.31
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
0.02
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.39
Class (SILICOS-IT)
Highly 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)
-6.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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