CAS RN: 158042-39-8
(N4-BZ)-5-IODO-2′-DEOXYCYTIDINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260102 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS158042-39-8
- Purity/Analytical Methods: >99.0%
158042-39-8 / N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
Basic Information
CAS
158042-39-8
Multi CAS
No
Molecular Formula
C16H16IN3O5
Molecular Weight
457.220000
Exact Mass
457.013470
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)NC(=O)C3=CC=CC=C3)I)CO)O
InChI
InChI=1S/C16H16IN3O5/c17-10-7-20(13-6-11(22)12(8-21)25-13)16(24)19-14(10)18-15(23)9-4-2-1-3-5-9/h1-5,7,11-13,21-22H,6,8H2,(H,18,19,23,24)/t11-,12+,13+/m0/s1
InChIKey
NIHRRVGTTLNUQZ-YNEHKIRRSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
97.23
TPSA
113.68
LogP / Solubility
WLOGP
0.74
MLOGP
0.68
XLogP3
1.3
Consensus LogP
0.91
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-4.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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