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CAS 27652-34-2 6-thioinosine-5′-triphosphate molecular structure lightbox
CAS RN: 27652-34-2

6-thioinosine-5′-triphosphate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251202 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS27652-34-2
  • Purity/Analytical Methods: >99.0%
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27652-34-2 / [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Standard CAS: 27652-34-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27652-34-2
Multi CAS
Yes
Molecular Formula
C10H15N4O13P3S
Molecular Weight
524.230000
Exact Mass
523.956919
InChI
InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
InChIKey
GQNRDWAOABGWGP-KQYNXXCUSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
7
Molar refractivity
98.45
TPSA
256.01

LogP / Solubility

WLOGP
-0.55
MLOGP
-0.44
XLogP3
-4.4
Consensus LogP
-1.8
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.31

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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