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CAS 28542-78-1 (2R,3R,4S,5R)-2-(6-(((E)-4-Hydroxy-3-methylbut-2-en-1-yl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol molecular structure lightbox
CAS RN: 28542-78-1

(2R,3R,4S,5R)-2-(6-(((E)-4-Hydroxy-3-methylbut-2-en-1-yl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260504 100mg / 250mg / 1g Confirm by inquiry Shandong, Chongqing, Shanghai Inquiry
  • Product code: LINR890421
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28542-78-1 / 2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methylbut-2-enyl)amino]purin-9-yl]oxolane-3,4-diol

Standard CAS: 28542-78-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28542-78-1
Multi CAS
Yes
Molecular Formula
C15H21N5O5
Molecular Weight
351.360000
Exact Mass
351.154269
InChI
InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)
InChIKey
GOSWTRUMMSCNCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
5
Molar refractivity
87.66
TPSA
145.78

LogP / Solubility

WLOGP
-1.21
MLOGP
-1.05
XLogP3
-0.1
Consensus LogP
-0.79
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
Class (SILICOS-IT)
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)
-5.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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