Xanthinol niacinate

CAT: 0024-sc-281187ASize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-281187ASize:1 g

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CAS Number

437-74-1

Chemical Information

Xanthinol Nicotinate

A vasodilator used in peripheral vascular disorders and insufficiency. It may cause gastric discomfort and hypotension.

CAS Number	437-74-1
PubChem CID	9912
IUPAC Name	7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
Molecular Formula	C19H26N6O6
Molecular Weight	434.4
Topological Polar Surface Area	152
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	548

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)

InChIKey

GEPMAHVDJHFBJI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 437-74-1

CID: 9912

Formula: C19H26N6O6

MW: 434.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	434.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	434.19138257
Monoisotopic Mass	434.19138257
Topological Polar Surface Area	152 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	548
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
341315	Xanthinol niacinate
S4987-25mg	Inositol niacinate
HY-119440	Xanthinol
BUP14022-01	Xanthinol Nicotinate
HY-B1815R-01	Xanthinol Nicotinate (Standard)
A17451-500	Xanthinol Nicotinate 500mg
A17451-250	Xanthinol Nicotinate 250mg
A17451-100	Xanthinol Nicotinate 100mg