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CAS 25953-14-4 5′-IODO-5′-DEOXYTHYMIDINE molecular structure lightbox
CAS RN: 25953-14-4

5′-IODO-5′-DEOXYTHYMIDINE

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5 package records0 with current stock1 grade group
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Batchno.20250409 100mg Out of stock Inquiry
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  • Product code: starshine_CAS25953-14-4
  • Purity/Analytical Methods: >99.0%
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25953-14-4 / 1-[4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

Standard CAS: 25953-14-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25953-14-4
Multi CAS
No
Molecular Formula
C10H13IN2O4
Molecular Weight
352.130000
Exact Mass
351.992000
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CI)O
InChI
InChI=1S/C10H13IN2O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3H2,1H3,(H,12,15,16)
InChIKey
LEQXAJKTJWCXEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.48
TPSA
84.32

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.04
XLogP3
0.1
Consensus LogP
0.0000
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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