CAS RN: 3816-77-1
2′,3′-O-Isopropylidene-5-hydroxyMethyl uridine
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS3816-77-1
- Purity/Analytical Methods: >99.0%
3816-77-1 / 5-(hydroxymethyl)-1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
Basic Information
CAS
3816-77-1
Multi CAS
Yes
Molecular Formula
C13H18N2O7
Molecular Weight
314.290000
Exact Mass
314.111401
InChI
InChI=1S/C13H18N2O7/c1-13(2)21-8-7(5-17)20-11(9(8)22-13)15-3-6(4-16)10(18)14-12(15)19/h3,7-9,11,16-17H,4-5H2,1-2H3,(H,14,18,19)
InChIKey
HXPQPPUFFZZKIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
3
Molar refractivity
72.07
TPSA
123.01
LogP / Solubility
WLOGP
-1.56
MLOGP
-1.36
XLogP3
-1.6
Consensus LogP
-1.51
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.77
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)
-5.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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