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CAS 14259-58-6 5′-deoxy-5′-iodouridine molecular structure lightbox
CAS RN: 14259-58-6

5′-deoxy-5′-iodouridine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250530 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: LIND888567
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14259-58-6 / 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione

Standard CAS: 14259-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14259-58-6
Multi CAS
No
Molecular Formula
C9H11IN2O5
Molecular Weight
354.100000
Exact Mass
353.971270
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CI)O)O
InChI
InChI=1S/C9H11IN2O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16)/t4-,6-,7-,8-/m1/s1
InChIKey
NEMNIUYGXIQPPK-XVFCMESISA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
66.13
TPSA
104.55

LogP / Solubility

WLOGP
-1.41
MLOGP
-1.22
XLogP3
-0.7
Consensus LogP
-1.11
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
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)
-5.88

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
3.5

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