Aminobutane bisphosphonate
PubChem CID
169445
Structure
Molecular Formula
Synonyms
- Aminobutane bisphosphonate
- 32545-60-1
- Abutbp
- (1-amino-1-phosphonobutyl)phosphonic acid
- Aminobutylidene diphosphonate
Molecular Weight
233.10 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-08-08
- Modify:2025-01-04
Chemical Structure Depiction
(1-amino-1-phosphonobutyl)phosphonic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C4H13NO6P2/c1-2-3-4(5,12(6,7)8)13(9,10)11/h2-3,5H2,1H3,(H2,6,7,8)(H2,9,10,11)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XLIREHXMRXKQIV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCC(N)(P(=O)(O)O)P(=O)(O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C4H13NO6P2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
32545-60-1
- AButBP
- aminobutane 1,1-diphosphonate
- aminobutane bisphosphonate
- aminobutylidene diphosphonate
- Aminobutane bisphosphonate
- 32545-60-1
- Abutbp
- (1-amino-1-phosphonobutyl)phosphonic acid
- Aminobutylidene diphosphonate
- Aminobutane 1,1-diphosphonate
- CHEMBL194557
- (1-Aminobutane-1,1-diyl)bis(phosphonic acid)
- Phosphonic acid, (1-aminobutylidene)bis-
- starbld0004711
- aminobutane diphosphonate
- BQQ4VYG98L
- SCHEMBL4100418
- DTXSID30954284
- BDBM50173053
- (1-Amino-1-phosphono-butyl)-phosphonic acid
- P,P'-(1-Aminobutylidene)bis[phosphonic acid]
- Phosphonic acid, P,P'-(1-aminobutylidene)bis-
- EN300-1147535
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
233.10 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-5.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
233.02181113 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
233.02181113 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
141 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
244
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
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 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XLIREHXMRXKQIV-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplusAminobutane bisphosphonatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0032545601ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox(1-Aminobutane-1,1-diyl)bis(phosphonic acid)https://comptox.epa.gov/dashboard/DTXSID30954284CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingAminobutane bisphosphonatehttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/BQQ4VYG98L
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingAminobutane bisphosphonatehttp://www.hmdb.ca/metabolites/HMDB0249923
- Springer Nature
- Wikidata(1-Aminobutane-1,1-diyl)bis(phosphonic acid)https://www.wikidata.org/wiki/Q82933400
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlaminobutane bisphosphonatehttps://www.ncbi.nlm.nih.gov/mesh/67058568
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388467226https://pubchem.ncbi.nlm.nih.gov/substance/388467226
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