CAS RN: 2056-98-6
2′-DEOXY-CYTIDINE-5′-TRIPHOSPHATE LITHIUM SALT
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS2056-98-6
- Purity/Analytical Methods: >99.0%
2056-98-6 / [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Basic Information
CAS
2056-98-6
Multi CAS
No
Molecular Formula
C9H16N3O13P3
Molecular Weight
467.160000
Exact Mass
466.989599
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKey
RGWHQCVHVJXOKC-SHYZEUOFSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
6
Molar refractivity
87.26
TPSA
250.19
LogP / Solubility
WLOGP
-1.18
MLOGP
-1.01
XLogP3
-5.6
Consensus LogP
-2.6
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-6.41
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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