![CAS 3036-18-8 2-aminoethoxy-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/3036-18-8.gif)
CAS RN: 3036-18-8
2-aminoethoxy-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS3036-18-8
- Purity/Analytical Methods: >99.0%
3036-18-8 / [2-aminoethoxy(hydroxy)phosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Basic Information
CAS
3036-18-8
Multi CAS
Yes
Molecular Formula
C11H20N4O11P2
Molecular Weight
446.240000
Exact Mass
446.060381
InChI
InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1
InChIKey
WVIMUEUQJFPNDK-PEBGCTIMSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
6
Molar refractivity
90.53
TPSA
238.91
LogP / Solubility
WLOGP
-2.35
MLOGP
-2.03
XLogP3
-7.2
Consensus LogP
-3.86
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-7.11
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
5.5
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