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Ibandronic Acid-d3 , CAS No.1130899-41-0
a bisphosphonate antiresorptive agent and labeled Ibandronic Acid
Basic Description
Synonyms
HY-B0515AS1 | AKOS025310083 | {1-Hydroxy-3-[(~2~H_3_)methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid) | DTXSID20649399 | [1-Hydroxy-3-[(methyl-d3)pentylamino]propylidene]bisphosphonic Acid | Ibandronic Acid-d3 | 1130899-41-0 | Ibandronate-d3 | J-
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Ibandronic Acid-d3 is labeled Ibandronic Acid a bisphosphonate antiresorptive agent. Bone resorption inhibitor.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Subclass
Bisphosphonates
Intermediate Tree Nodes
Not available
Direct Parent
Bisphosphonates
Alternative Parents
Organic phosphonic acids 1,3-aminoalcohols Trialkylamines Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Bisphosphonate - Organophosphonic acid - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid
INCHI
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/i2D3
InChIKey
MPBVHIBUJCELCL-BMSJAHLVSA-N
Smiles
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
Isomeric SMILES
[2H]C([2H])([2H])N(CCCCC)CCC(O)(P(=O)(O)O)P(=O)(O)O
Molecular Weight
322.25
Reaxy-Rn
18949219
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18949219&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
322.250 g/mol
XLogP3
-4.100
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
9
Exact Mass
322.114 Da
Monoisotopic Mass
322.114 Da
Topological Polar Surface Area
139.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
342.000
Isotope Atom Count
3
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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