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CAS 111057-34-2 1-Thio-α-D-mannose Natriumsalz molecular structure lightbox
CAS RN: 111057-34-2

1-Thio-α-D-mannose Natriumsalz

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS111057-34-2
  • Purity/Analytical Methods: >99.0%
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111057-34-2 / sodium (2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate

alpha-D-Glucopyranose, 1-thio-, monosodium salt | sodium;3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate | C6H11NaO5S

Standard CAS: 111057-34-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111057-34-2
Multi CAS
Yes
Molecular Formula
C6H11NaO5S
Molecular Weight
218.210000
Exact Mass
218.022489
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)[S-])O)O)O)O.[Na+]
InChI
InChI=1S/C6H12O5S.Na/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5+,6-;/m1./s1
InChIKey
VKPBZIVFRYLHPT-GDTYSWHPSA-M
Synonyms
alpha-D-Glucopyranose, 1-thio-, monosodium salt sodium;3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate C6H11NaO5S 1-Thio-beta-D-glucose sodium salt 1-Thio-B-D-glucose sodium salt

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
41.13
TPSA
90.15

LogP / Solubility

WLOGP
-5.66
MLOGP
-4.98
XLogP3
-5.66
Consensus LogP
-5.43
Log S (ESOL)
2.44
Class (ESOL)
Highly soluble
Log S (Ali)
2.74
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.5
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)
-8.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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