CAS RN: 1611490-64-2
UDP-GlcNAz.2Na
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS1611490-64-2
- Purity/Analytical Methods: >99.0%
1611490-64-2 / disodium;[(2R,3R,4R,5S,6R)-3-[(2-azidoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
Basic Information
CAS
1611490-64-2
Multi CAS
No
Molecular Formula
C17H24N6Na2O17P2
Molecular Weight
692.300000
Exact Mass
692.046856
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)CN=[N+]=[N-])O)O.[Na+].[Na+]
InChI
InChI=1S/C17H26N6O17P2.2Na/c18-22-19-3-9(26)20-10-13(29)11(27)6(4-24)38-16(10)39-42(34,35)40-41(32,33)36-5-7-12(28)14(30)15(37-7)23-2-1-8(25)21-17(23)31;;/h1-2,6-7,10-16,24,27-30H,3-5H2,(H,20,26)(H,32,33)(H,34,35)(H,21,25,31);;/q;2*+1/p-2/t6-,7-,10-,11-,12-,13-,14-,15-,16-;;/m1../s1
InChIKey
XGTPLFSPWJKVQB-XZUZBEIXSA-L
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
12
H-bond acceptors
19
H-bond donors
7
Molar refractivity
124.29
TPSA
360.28
LogP / Solubility
WLOGP
-11.62
MLOGP
-10.16
XLogP3
-11.62
Consensus LogP
-11.13
Log S (ESOL)
3.88
Class (ESOL)
Highly soluble
Log S (Ali)
3.15
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.04
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)
-15.19
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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