CAS RN: 1979-97-1
2-(Methylthio)-5-nitropyrimidine-4,6-diol
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.20251228 | 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1979-97-1
- Purity/Analytical Methods: >99.0%
1979-97-1 / 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
Basic Information
CAS
1979-97-1
Multi CAS
No
Molecular Formula
C5H5N3O4S
Molecular Weight
203.180000
Exact Mass
203.000077
SMILES
CSC1=NC(=C(C(=O)N1)[N+](=O)[O-])O
InChI
InChI=1S/C5H5N3O4S/c1-13-5-6-3(9)2(8(11)12)4(10)7-5/h1H3,(H2,6,7,9,10)
InChIKey
LMCNSMCHUYZUFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
44.96
TPSA
109.12
LogP / Solubility
WLOGP
0.11
MLOGP
0.09
XLogP3
0.7
Consensus LogP
0.3
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
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)
-3.88
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
1.5
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- CAS RN: 1986-86-3
- Product Code: starshine_CAS1986-86-3
- Purity/Analytical method: >99.0%
