2-Phosphonomethyl-Pentanedioic Acid

Synopsis, Chemistry

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Also known as: 173039-10-6, 2-pmpa, Pmpa(naaladaseinhibitor), Pmpa (naaladase inhibitor), Pmpa free acid, 2-(phosphonomethyl)-pentanedioic acid

Molecular Formula

C₆H₁₁O₇P

Molecular Weight

226.12 g/mol

InChI Key

ISEYJGQFXSTPMQ-UHFFFAOYSA-N

1 2D Structure

2-Phosphonomethyl-Pentanedioic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(phosphonomethyl)pentanedioic acid

2.1.2 InChI

InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)

2.1.3 InChI Key

ISEYJGQFXSTPMQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CC(=O)O)C(CP(=O)(O)O)C(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2-pmpa Cpd

2.2.2 Depositor-Supplied Synonyms

1. 173039-10-6

2. 2-pmpa

3. Pmpa(naaladaseinhibitor)

4. Pmpa (naaladase Inhibitor)

5. Pmpa Free Acid

6. 2-(phosphonomethyl)-pentanedioic Acid

7. Chembl47009

8. 173039-10-6 (free Acid)

9. Pentanedioic Acid, 2-(phosphonomethyl)-

10. Unii-xh88wjg9lj

11. Xh88wjg9lj

12. 2-pmpa(naaladaseinhibitor)

13. Schembl383173

14. Bdbm17659

15. Dtxsid90436036

16. Hms3267d10

17. Hms3412k10

18. Hms3676k10

19. Hms3749m13

20. 2-phosphonomethyl-pentanedioic Acid

21. Ex-a1248

22. Yga03910

23. Pentanedioic Acid Analogue, (rs)-1

24. Mfcd00940167

25. Akos016004257

26. 2-pmpa, >=98% (hplc)

27. Cs-6202

28. Ncgc00167723-01

29. (r,s)-2-phosphonomethylpentanedioic Acid

30. 2-(phosphonomethyl)pentane-1,5-dioicacid

31. 2-(phosphonomethyl)pentane-1,5-dioic Acid

32. Hy-100788

33. 2-(phosphonomethyl)pentanedioic Acid (pmpa)

34. J-010872

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁O₇P
Molecular Weight	226.12 g/mol
XLogP3	-2.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	226.02423968 g/mol
Monoisotopic Mass	226.02423968 g/mol
Topological Polar Surface Area	132 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1