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CAS 5856-48-4 2′,3′-O-ISOPROPYLIDENE-6-THIOINOSINE molecular structure lightbox
CAS RN: 5856-48-4

2′,3′-O-ISOPROPYLIDENE-6-THIOINOSINE

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 100mg Out of stock Inquiry
Batchno.20251015 500mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5856-48-4
  • Purity/Analytical Methods: >99.0%
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5856-48-4 / 9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione

Standard CAS: 5856-48-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5856-48-4
Multi CAS
Yes
Molecular Formula
C13H16N4O4S
Molecular Weight
324.360000
Exact Mass
324.089226
InChI
InChI=1S/C13H16N4O4S/c1-13(2)20-8-6(3-18)19-12(9(8)21-13)17-5-16-7-10(17)14-4-15-11(7)22/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,22)
InChIKey
HXZCOKXEDYVENB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
2
Molar refractivity
77.53
TPSA
94.42

LogP / Solubility

WLOGP
0.9
MLOGP
0.81
XLogP3
-0.5
Consensus LogP
0.4
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-4.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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