Calcium orotate

CAT: 0024-sc-483522Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-483522Size:1 g

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CAS Number

22454-86-0

Chemical Information

Calcium orotate

CAS Number	22454-86-0
PubChem CID	89722
IUPAC Name	calcium bis(2,4-dioxo-1H-pyrimidine-6-carboxylate)
Molecular Formula	C10H6CaN4O8
Molecular Weight	350.25
Topological Polar Surface Area	197
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Heavy Atom Count	23
Formal Charge	0
Complexity	262

SMILES

C1=C(NC(=O)NC1=O)C(=O)[O-].C1=C(NC(=O)NC1=O)C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C5H4N2O4.Ca/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2

InChIKey

SZKLQJZEAFLPDA-UHFFFAOYSA-L

Chemical Structure

2D Structure

CAS: 22454-86-0

CID: 89722

Formula: C10H6CaN4O8

MW: 350.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	350.25
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Exact Mass	349.9811540
Monoisotopic Mass	349.9811540
Topological Polar Surface Area	197 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	262
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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