CAS RN: 110505-76-5
(2R,3R,4S,5R)-2-(6-((3-Hydroxybenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock1 grade group
- Product code: SSC-011548
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
110505-76-5 / (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
meta-Topolin Riboside | RefChem:1089010 | (2R,3R,4S,5R)-2-(6-((3-Hydroxybenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Basic Information
CAS
110505-76-5
Multi CAS
Yes
Molecular Formula
C17H19N5O5
Molecular Weight
373.400000
Exact Mass
373.138619
SMILES
C1=CC(=CC(=C1)O)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-2-1-3-10(24)4-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey
CMTVBCOBYCGDJR-LSCFUAHRSA-N
Synonyms
meta-Topolin Riboside
RefChem:1089010
(2R,3R,4S,5R)-2-(6-((3-Hydroxybenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
m-Topolin riboside
N-(3-Hydroxybenzyl)adenosine
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
5
Molar refractivity
93.77
TPSA
145.78
LogP / Solubility
WLOGP
-0.24
MLOGP
-0.19
XLogP3
0.8
Consensus LogP
0.12
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-5.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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