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Xanthine sodium salt monohydrate

CAT: 0926-FX71859-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
1196-43-6
Synonyms
2,6-Dihydroxypurine sodium salt monohydrate
MDL Number
MFCD00069699
Smiles
C1=NC2=C (N1) C (=O) NC (=O) N2.[Na]
Molecular Formula
C5H3N4NaO2•H2O
Molecular Weight
192.11 g/mol
Controlled
No

Chemical Information

Xanthine, monosodium salt

See also: Sodium;2-oxo-3,7-dihydropurin-6-olate (annotation moved to) ... View More ...

CAS Number1196-43-6
PubChem CID14403145
IUPAC Namesodium 3H-purin-7-ide-2,6-dione
Molecular FormulaC5H3N4NaO2
Molecular Weight174.09
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity221
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
Chemical Structure
2D Structure
2D structure of Xanthine, monosodium salt
CAS: 1196-43-6
CID: 14403145
Formula: C5H3N4NaO2
MW: 174.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.09
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass174.01536963
Monoisotopic Mass174.01536963
Topological Polar Surface Area72.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity221
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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