CAS RN: 652154-13-7
Cytidine 5′-Triphosphate DisodiuM Salt Hydrate, 90.0% (HPLC)
Product Availability
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5 package records5 with current stock1 grade group
- Product code: LINC920139
652154-13-7 / [[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Basic Information
CAS
652154-13-7
Multi CAS
Yes
Molecular Formula
C9H12N3O14P3-4
Molecular Weight
479.120000
Exact Mass
478.953213
InChI
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1
InChIKey
PCDQPRRSZKQHHS-XVFCMESISA-J
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
3
Molar refractivity
79.77
TPSA
281.74
LogP / Solubility
WLOGP
-4.74
MLOGP
-4.14
XLogP3
-5.9
Consensus LogP
-4.93
Log S (ESOL)
0.55
Class (ESOL)
Highly soluble
Log S (Ali)
-0.07
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.2
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
