S186

CAT: 0926-XDA75916-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-XDA75916-03Size:50 mg

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CAS Number

97759-16-5

MDL Number

MFCD28168001

Smiles

CCC (NC (=O) C) (P (=O) (O) O) P (=O) (O) O.[Na].[Ca]

Molecular Formula

C5H13CaNNaO7P2

Molecular Weight

324.17 g/mol

Controlled

Chemical Information

CID 127255645

CAS Number	97759-16-5
PubChem CID	127255645
Molecular Formula	C5H13CaNNaO7P2
Molecular Weight	324.17
Topological Polar Surface Area	144
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	319

SMILES

CCC(NC(=O)C)(P(=O)(O)O)P(=O)(O)O.[Na].[Ca]

InChI

InChI=1S/C5H13NO7P2.Ca.Na/c1-3-5(6-4(2)7,14(8,9)10)15(11,12)13;;/h3H2,1-2H3,(H,6,7)(H2,8,9,10)(H2,11,12,13);;

InChIKey

WPTHTLCSASTWJP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 97759-16-5

CID: 127255645

Formula: C5H13CaNNaO7P2

MW: 324.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	324.17
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	323.9690859
Monoisotopic Mass	323.9690859
Topological Polar Surface Area	144 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	319
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

Catalog	Name
THD11911-01	S18-000003