![CAS 17795-21-0 1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, monosodium salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/17795-21-0.gif)
CAS RN: 17795-21-0
1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, monosodium salt
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: starshine_CAS17795-21-0
- Purity/Analytical Methods: >99.0%
17795-21-0 / sodium 1H-pyrazolo[5,4-d]pyrimidin-4-olate
Basic Information
CAS
17795-21-0
Multi CAS
No
Molecular Formula
C5H3N4NaO
Molecular Weight
158.090000
Exact Mass
158.020455
SMILES
C1=NNC2=C1C(=NC=N2)[O-].[Na+]
InChI
InChI=1S/C5H4N4O.Na/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10);/q;+1/p-1
InChIKey
PTJRZVJXXNYNLN-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
31.13
TPSA
77.52
LogP / Solubility
WLOGP
-3.57
MLOGP
-3.15
XLogP3
-3.57
Consensus LogP
-3.43
Log S (ESOL)
0.82
Class (ESOL)
Highly soluble
Log S (Ali)
1.72
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.28
Class (SILICOS-IT)
Highly 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)
-6.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
3-(propylsulphinyl)-L-alanine
- CAS RN: 17795-24-3
- Product Code: starshine_CAS17795-24-3
- Purity/Analytical method: >99.0%
-
3-(allylsulphinyl)-L-alanine
- CAS RN: 17795-26-5
- Product Code: starshine_CAS17795-26-5
- Purity/Analytical method: >99.0%
-
-
-
-
![CAS 17796-24-6 5,6,7,8-TETRAHYDROTETRAZOLO[1,5-A]PYRAZINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/17796-24-6.gif)
