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CAS 20125-39-7 N6-(2-PHENYLETHYL)ADENOSINE molecular structure lightbox
CAS RN: 20125-39-7

N6-(2-PHENYLETHYL)ADENOSINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20125-39-7
  • Purity/Analytical Methods: >99.0%
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20125-39-7 / (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol

Standard CAS: 20125-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20125-39-7
Multi CAS
No
Molecular Formula
C18H21N5O4
Molecular Weight
371.400000
Exact Mass
371.159354
SMILES
C1=CC=C(C=C1)CCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKey
LGZYEDZSPHLISU-SCFUHWHPSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
96.97
TPSA
125.55

LogP / Solubility

WLOGP
0.09
MLOGP
0.1
XLogP3
1.6
Consensus LogP
0.6
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-4.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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