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CAS 105931-74-6 D-GLUCOSE-2-13C molecular structure lightbox
CAS RN: 105931-74-6

D-GLUCOSE-2-13C

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Batchno.20251104 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS105931-74-6
  • Purity/Analytical Methods: >99.0%
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105931-74-6 / (3R,4S,5S,6R)-6-(hydroxymethyl)(313C)oxane-2,3,4,5-tetrol

Hexopyranose | Hexose | hexopyranoside

Standard CAS: 105931-74-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105931-74-6
Multi CAS
Yes
Molecular Formula
C6H12O6
Molecular Weight
181.150000
Exact Mass
181.066743
SMILES
C([C@@H]1[C@H]([C@@H]([13C@H](C(O1)O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i5+1
InChIKey
WQZGKKKJIJFFOK-UKLRSMCWSA-N
Synonyms
Hexopyranose Hexose hexopyranoside Unknown Hexose Unknown Hexopyranose

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
5
Molar refractivity
35.99
TPSA
110.38

LogP / Solubility

WLOGP
-3.22
MLOGP
-2.84
XLogP3
-2.6
Consensus LogP
-2.89
Log S (ESOL)
1.14
Class (ESOL)
Highly soluble
Log S (Ali)
1.29
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.72
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)
-6.11

Drug-likeness / Medicinal Chemistry

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

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