[email protected]
CAS 2004-04-8 DECOYININE molecular structure lightbox
CAS RN: 2004-04-8

DECOYININE

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251107 10mg In stock Shanghai Inquiry
Batchno.20251002 1mg In stock Shanghai Inquiry
Batchno.20250404 25mg In stock Shanghai Inquiry
Batchno.20250618 5mg Out of stock Inquiry
  • Product code: starshine_CAS2004-04-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2004-04-8 / (2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diol

Standard CAS: 2004-04-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2004-04-8
Multi CAS
No
Molecular Formula
C11H13N5O4
Molecular Weight
279.250000
Exact Mass
279.096754
SMILES
C=C1[C@H]([C@H]([C@](O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1
InChIKey
UZSSGAOAYPICBZ-SOCHQFKDSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
4
Molar refractivity
67.03
TPSA
139.54

LogP / Solubility

WLOGP
-1.68
MLOGP
-1.47
XLogP3
-1.6
Consensus LogP
-1.58
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.32
Class (SILICOS-IT)
Very 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)
-5.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us