CAS RN: 652157-52-3
2`-Deoxycytidine hydrate, ≥99% (HPLC)
Product Availability
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2 package records1 with current stock1 grade group
- Product code: LIND921599
652157-52-3 / 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrate
Basic Information
CAS
652157-52-3
Multi CAS
Yes
Molecular Formula
C9H15N3O5
Molecular Weight
245.230000
Exact Mass
245.101171
InChI
InChI=1S/C9H13N3O4.H2O/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H2/t5-,6+,8+;/m0./s1
InChIKey
HXBGOHZLZCFWLH-OERIEOFYSA-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
58.14
TPSA
142.1
LogP / Solubility
WLOGP
-2.36
MLOGP
-2.07
XLogP3
-2.36
Consensus LogP
-2.26
Class (ESOL)
Very soluble
Log S (Ali)
0.13
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.46
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)
-5.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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