Acamprosate-d3 calcium

CAT: 0926-AZB58094-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-AZB58094-01Size:5 mg

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CAS Number

1225580-94-8

Smiles

[O-]S (CCCNC (C ([2H]) ([2H]) [2H]) =O) (=O) =O.[Ca+2]

Molecular Formula

C5H7D3NO4S·1/2Ca

Molecular Weight

2,183.22 g/mol

Controlled

Chemical Information

Acamprosate-d3 Calcium

CAS Number	1225580-94-8
PubChem CID	49849534
IUPAC Name	calcium 3-[(2,2,2-trideuterioacetyl)amino]propane-1-sulfonate
Molecular Formula	C5H10CaNO4S+
Molecular Weight	223.30
Topological Polar Surface Area	94.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	1
Complexity	202

SMILES

[2H]C([2H])([2H])C(=O)NCCCS(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C5H11NO4S.Ca/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+2/p-1/i1D3;

InChIKey

WPEXQWVYZZXPJW-NIIDSAIPSA-M

Chemical Structure

2D Structure

CAS: 1225580-94-8

CID: 49849534

Formula: C5H10CaNO4S+

MW: 223.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.30
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	223.0144751
Monoisotopic Mass	223.0144751
Topological Polar Surface Area	94.7 Å²
Heavy Atom Count	12
Formal Charge	1
Complexity	202
Isotope Atom Count	3
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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