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CID 22795792

PubChem CID
22795792
Structure
CID 22795792_small.png
Molecular Formula
Status
Non-live
Molecular Weight
652.5 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22795792.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tricalcium;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;diphosphate

2.1.2 InChI

InChI=1S/C12H22O11.3Ca.2H3O4P/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;;;;2*1-5(2,3)4/h4-11,13-20H,1-3H2;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;/m1...../s1

2.1.3 InChIKey

HMNNKMRPWPWOII-SWKHMZSWSA-H

2.1.4 SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]

2.2 Molecular Formula

C12H22Ca3O19P2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
652.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
19
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
651.9108250 g/mol
Property Name
Monoisotopic Mass
Property Value
651.9108250 g/mol
Property Name
Topological Polar Surface Area
Property Value
362 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
432
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
9
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
6
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS