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CAS 1196-43-6 Xanthine sodium salt molecular structure lightbox
CAS RN: 1196-43-6

Xanthine sodium salt

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  • Product code: starshine_CAS1196-43-6
  • Purity/Analytical Methods: >99.0%
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1196-43-6 / sodium 3H-purin-7-ide-2,6-dione

Xanthine sodium salt | sodium;3H-purin-7-ide-2,6-dione | Xanthine monosodium salt, monohydrate

Standard CAS: 1196-43-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1196-43-6
Multi CAS
Yes
Molecular Formula
C5H3N4NaO2
Molecular Weight
174.090000
Exact Mass
174.015370
SMILES
C1=NC2=C([N-]1)C(=O)NC(=O)N2.[Na+]
InChI
InChI=1S/C5H4N4O2.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11);/q;+1/p-1
InChIKey
HKDXLLDCXWUUKY-UHFFFAOYSA-M
Synonyms
Xanthine sodium salt sodium;3H-purin-7-ide-2,6-dione Xanthine monosodium salt, monohydrate Xanthine, monosodium salt sodium 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
36.3
TPSA
92.71

LogP / Solubility

WLOGP
-4.43
MLOGP
-3.9
XLogP3
-4.43
Consensus LogP
-4.25
Log S (ESOL)
1.31
Class (ESOL)
Highly soluble
Log S (Ali)
2.21
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.88
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)
-6.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 38 of 38 companies. For more detailed information, please visit ECHA C&L website.

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