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CAS 201612-55-7 2-DEOXY-D-[1-13C]ARABINO-HEXOSE molecular structure lightbox
CAS RN: 201612-55-7

2-DEOXY-D-[1-13C]ARABINO-HEXOSE

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2 package records0 with current stock1 grade group
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Batchno.20250519 1mg Out of stock Inquiry
Batchno.20251114 5mg Out of stock Inquiry
  • Product code: starshine_CAS201612-55-7
  • Purity/Analytical Methods: >99.0%
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201612-55-7 / (4R,5S,6R)-6-(hydroxymethyl)(213C)oxane-2,4,5-triol

Standard CAS: 201612-55-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
201612-55-7
Multi CAS
No
Molecular Formula
C6H12O5
Molecular Weight
165.150000
Exact Mass
165.071828
SMILES
C1[C@H]([C@@H]([C@H](O[13CH]1O)CO)O)O
InChI
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1/i5+1
InChIKey
PMMURAAUARKVCB-UPKQYVFDSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
4
Molar refractivity
34.6
TPSA
90.15

LogP / Solubility

WLOGP
-2.19
MLOGP
-1.93
XLogP3
-1.6
Consensus LogP
-1.91
Log S (ESOL)
0.59
Class (ESOL)
Highly soluble
Log S (Ali)
0.68
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.97
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)
-5.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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