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CAS 136132-71-3 2-ACETAMIDO-2-DEOXY-3-O-(2-O-SULFO-BETA-D-GLUCO-4-ENEPYRANOSYLURONIC ACID)-4-O-SULFO-D-GALACTOSE, 3NA molecular structure lightbox
CAS RN: 136132-71-3

2-ACETAMIDO-2-DEOXY-3-O-(2-O-SULFO-BETA-D-GLUCO-4-ENEPYRANOSYLURONIC ACID)-4-O-SULFO-D-GALACTOSE, 3NA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250217 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS136132-71-3
  • Purity/Analytical Methods: >99.0%
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136132-71-3 / trisodium;(3R,4S)-2-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

Standard CAS: 136132-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136132-71-3
Multi CAS
No
Molecular Formula
C14H18NNa3O17S2
Molecular Weight
605.400000
Exact Mass
604.970923
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)[O-])OC2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C14H21NO17S2.3Na/c1-4(17)15-8-11(10(32-34(25,26)27)7(3-16)28-13(8)21)30-14-9(31-33(22,23)24)5(18)2-6(29-14)12(19)20;;;/h2,5,7-11,13-14,16,18,21H,3H2,1H3,(H,15,17)(H,19,20)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t5-,7+,8+,9+,10-,11+,13?,14?;;;/m0.../s1
InChIKey
QTXFYAVTBRRGLE-QYAHXJAGSA-K

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.71
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
4
Molar refractivity
93.55
TPSA
290.47

LogP / Solubility

WLOGP
-15.36
MLOGP
-13.47
XLogP3
-15.36
Consensus LogP
-14.73
Log S (ESOL)
6.68
Class (ESOL)
Highly soluble
Log S (Ali)
6.57
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.07
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)
-17.32

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
8

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