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Risedronic Acid-d4 (Major)

PubChem CID
45359099
Structure
Risedronic Acid-d4 (Major)_small.png
Risedronic Acid-d4 (Major)_3D_Structure.png
Molecular Formula
Synonyms
  • Risedronic Acid-d4 (Major)
  • 1035438-80-2
  • Risedronic Acid-d4
  • [1-hydroxy-1-phosphono-2-(2,4,5,6-tetradeuteriopyridin-3-yl)ethyl]phosphonic acid
  • Risedronic acid D4
Molecular Weight
287.14 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2010-05-14
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Risedronic Acid-d4 (Major).png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-hydroxy-1-phosphono-2-(2,4,5,6-tetradeuteriopyridin-3-yl)ethyl]phosphonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/i1D,2D,3D,5D
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

IIDJRNMFWXDHID-RZIJKAHPSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

[2H]C1=C(C(=C(N=C1[2H])[2H])CC(O)(P(=O)(O)O)P(=O)(O)O)[2H]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H11NO7P2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
287.14 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
287.02618267 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
287.02618267 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
148 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
339
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
4
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
0
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    P,P′-[1-Hydroxy-2-(3-pyridinyl-2,4,5,6-d4)ethylidene]bis[phosphonic acid]
    https://commonchemistry.cas.org/detail?cas_rn=1035438-80-2
  2. EPA DSSTox
    P,P'-[1-Hydroxy-2-(3-pyridinyl-2,4,5,6-d4)ethylidene]bis[phosphonic acid]
    https://comptox.epa.gov/dashboard/DTXSID201146754
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. PubChem
CONTENTS