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CID 60736

PubChem CID
60736
Structure
CID 60736_small.png
CID 60736_3D_Structure.png
Molecular Formula
Molecular Weight
325.12 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-18
See also: Alendronate Sodium (preferred); Alendronic Acid (has active moiety); Alendronate Sodium; Cholecalciferol (component of).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60736.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

DCSBSVSZJRSITC-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.O.O.O.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C4H18NNaO10P2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
325.12 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
325.03036405 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
325.03036405 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
167 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
279
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
5
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2008.01.11)

5 Patents

5.1 Chemical Co-Occurrences in Patents

5.2 Chemical-Disease Co-Occurrences in Patents

5.3 Chemical-Gene Co-Occurrences in Patents

6 Information Sources

CONTENTS