CAS RN: 135598-68-4
CNDAC
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260215 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS135598-68-4
- Purity/Analytical Methods: >99.0%
135598-68-4 / (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
Basic Information
CAS
135598-68-4
Multi CAS
No
Molecular Formula
C10H12N4O4
Molecular Weight
252.230000
Exact Mass
252.085855
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)C#N
InChI
InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1
InChIKey
DCYBPMFXJCWXNB-JWIUVKOKSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
59.02
TPSA
134.39
LogP / Solubility
WLOGP
-1.78
MLOGP
-1.56
XLogP3
-2.4
Consensus LogP
-1.91
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.06
Class (SILICOS-IT)
Very 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)
-5.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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