CAS RN: 2169-64-4
6-AZAURIDINE 2′,3′,5′-TRIACETATE
Product Availability
Choose a grade to view its available package options.
6 package records0 with current stock1 grade group
- Product code: starshine_CAS2169-64-4
- Purity/Analytical Methods: >99.0%
2169-64-4 / [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
Basic Information
CAS
2169-64-4
Multi CAS
No
Molecular Formula
C14H17N3O9
Molecular Weight
371.300000
Exact Mass
371.096479
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C
InChI
InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1
InChIKey
QQOBRRFOVWGIMD-OJAKKHQRSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
1
Molar refractivity
80.77
TPSA
155.88
LogP / Solubility
WLOGP
-1.74
MLOGP
-1.51
XLogP3
-0.2
Consensus LogP
-1.15
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-6.22
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
4.5
Customers Also Viewed
-
5,6,7,8-TETRAHYDRO-6-METHYL-1,6-NAPHTHYRIDIN-3-AMINE
- CAS RN: 216966-37-9
- Product Code: SSC-104410
-
-
-
-
3-Indolyl–D-glucuronideCyclohexylammoniumsalt
- CAS RN: 216971-58-3
- Product Code: starshine_CAS216971-58-3
- Purity/Analytical method: >99.0%
-
