CAS RN: 102029-88-9
N-ACETYL-D-GLUCOSAMINE 6-PHOSPHATE DISODIUM SALT
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS102029-88-9
- Purity/Analytical Methods: >99.0%
102029-88-9 / N-ACETYL-D-GLUCOSAMINE 6-PHOSPHATE DISODIUM SALT
N-Acetyl-D-glucosamine 6-phosphate disodium salt | RefChem:828867 | 634-455-7
Basic Information
CAS
102029-88-9
Multi CAS
Yes
Molecular Formula
C8H16NNaO9P
Molecular Weight
324.180000
Exact Mass
324.046037
SMILES
CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O.[Na]
InChI
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8?/m1/s1
InChIKey
BRGMHAYQAZFZDJ-RTRLPJTCSA-L
Synonyms
N-Acetyl-D-glucosamine 6-phosphate disodium salt
RefChem:828867
634-455-7
sodium;[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
N-Acetyl-D-glucosamine-6-phosphate disodium salt
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
6
Molar refractivity
64.25
TPSA
165.78
LogP / Solubility
WLOGP
-3.34
MLOGP
-2.93
XLogP3
-3.34
Consensus LogP
-3.2
Log S (ESOL)
0.52
Class (ESOL)
Highly soluble
Log S (Ali)
0.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.53
Class (SILICOS-IT)
Highly 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)
-7.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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