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CAS 68498-25-9 1,N6-ETHENO-2′-DEOXY-ADENOSINE molecular structure lightbox
CAS RN: 68498-25-9

1,N6-ETHENO-2′-DEOXY-ADENOSINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 25mg / 50mg / 100mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS68498-25-9
  • Purity/Analytical Methods: >99.0%
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68498-25-9 / (2R,3S)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol

Standard CAS: 68498-25-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68498-25-9
Multi CAS
Yes
Molecular Formula
C12H13N5O3
Molecular Weight
275.260000
Exact Mass
275.101839
InChI
InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1
InChIKey
XQQIMTUYVDUWKJ-DJLDLDEBSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
2
Molar refractivity
67.9
TPSA
97.7

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.24
XLogP3
0.7
Consensus LogP
0.06
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-4.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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