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CAS 95983-78-1 N-Acetylneuraminic Acid Dimer alpha(2-8), ≥95%(LC) molecular structure lightbox
CAS RN: 95983-78-1

N-Acetylneuraminic Acid Dimer alpha(2-8), ≥95%(LC)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250916 1mg In stock Shandong Inquiry
  • Product code: LINN918456
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95983-78-1 / (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Standard CAS: 95983-78-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
95983-78-1
Multi CAS
Yes
Molecular Formula
C22H36N2O17
Molecular Weight
600.500000
Exact Mass
600.201398
InChI
InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21+,22+/m0/s1
InChIKey
LWXBZLHHWJUOSV-VCVJBUKQSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.82
Rotatable bonds
12
H-bond acceptors
15
H-bond donors
12
Molar refractivity
126.22
TPSA
322.33

LogP / Solubility

WLOGP
-6.7
MLOGP
-5.85
XLogP3
-5.9
Consensus LogP
-6.15
Log S (ESOL)
1.45
Class (ESOL)
Highly soluble
Log S (Ali)
0.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.56
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)
-11.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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