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CAS 28585-51-5 2-THIOTHYMIDINE molecular structure lightbox
CAS RN: 28585-51-5

2-THIOTHYMIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250713 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS28585-51-5
  • Purity/Analytical Methods: >99.0%
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28585-51-5 / 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

Standard CAS: 28585-51-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28585-51-5
Multi CAS
Yes
Molecular Formula
C10H14N2O4S
Molecular Weight
258.300000
Exact Mass
258.067428
InChI
InChI=1S/C10H14N2O4S/c1-5-3-12(10(17)11-9(5)15)8-2-6(14)7(4-13)16-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,17)/t6-,7+,8+/m0/s1
InChIKey
PISWNSOQFZRVJK-XLPZGREQSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
62.24
TPSA
87.48

LogP / Solubility

WLOGP
-0.14
MLOGP
-0.12
XLogP3
-0.6
Consensus LogP
-0.29
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.57
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)
-4.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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