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CAS 139523-49-2 Nistose Trihydrate molecular structure lightbox
CAS RN: 139523-49-2

Nistose Trihydrate

  • Product code: SSC-050155
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 139523-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

139523-49-2 / (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;trihydrate

Standard CAS: 139523-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139523-49-2
Multi CAS
No
Molecular Formula
C24H48O24
Molecular Weight
720.600000
Exact Mass
720.253552
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O.O.O.O
InChI
InChI=1S/C24H42O21.3H2O/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22;;;/h8-21,25-38H,1-7H2;3*1H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+;;;/m1.../s1
InChIKey
MJTDGRNFAJVFRT-DHHBJCMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
1
Rotatable bonds
13
H-bond acceptors
21
H-bond donors
14
Molar refractivity
144.79
TPSA
442.33

LogP / Solubility

WLOGP
-12.22
MLOGP
-10.69
XLogP3
-12.22
Consensus LogP
-11.71
Log S (ESOL)
4.25
Class (ESOL)
Highly soluble
Log S (Ali)
3.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.24
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)
-15.79

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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