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Also known as: 69525-81-1, Morantel citrate salt, Morantel (citrate), Vc8z4ss5qx, 2-hydroxypropane-1,2,3-tricarboxylic acid;1-methyl-2-[(e)-2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4h-pyrimidine, (e)-1-methyl-2-(2-(3-methylthiophen-2-yl)vinyl)-1,4,5,6-tetrahydropyrimidine 2-hydroxypropane-1,2,3-tricarboxylate

Molecular Formula

C₁₈H₂₄N₂O₇S

Molecular Weight

412.5 g/mol

InChI Key

OLOCXIJVDIVAHH-FXRZFVDSSA-N

FDA UNII

VC8Z4SS5QX

1 2D Structure

Morantel Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxypropane-1,2,3-tricarboxylic acid;1-methyl-2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine

2.1.2 InChI

InChI=1S/C12H16N2S.C6H8O7/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9H,3,7-8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b5-4+;

2.1.3 InChI Key

OLOCXIJVDIVAHH-FXRZFVDSSA-N

2.1.4 Canonical SMILES

CC1=C(SC=C1)C=CC2=NCCCN2C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC1=C(SC=C1)/C=C/C2=NCCCN2C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

VC8Z4SS5QX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 69525-81-1

2. Morantel Citrate Salt

3. Morantel (citrate)

4. Vc8z4ss5qx

5. 2-hydroxypropane-1,2,3-tricarboxylic Acid;1-methyl-2-[(e)-2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4h-pyrimidine

6. (e)-1-methyl-2-(2-(3-methylthiophen-2-yl)vinyl)-1,4,5,6-tetrahydropyrimidine 2-hydroxypropane-1,2,3-tricarboxylate

7. Unii-vc8z4ss5qx

8. Exhelm

9. Einecs 274-028-9

10. Exhelm (tn)

11. Mls004712037

12. Spectrum1503931

13. Schembl2777336

14. Chembl1330312

15. Schembl22320735

16. Hms502l08

17. Dtxsid90219780

18. Morantel Citrate [mart.]

19. Hms1922m08

20. Hms2093m11

21. Pharmakon1600-01503931

22. Ex-a1463

23. Ccg-39377

24. Nsc758647

25. Akos024255719

26. Hs-0101

27. Ncgc00095083-01

28. Ncgc00095083-02

29. (e)-1,4,5,6-tetrahydro-1-methyl-2-(2-(3-methyl-2-thienyl)vinyl)pyrimidinediylium Hydrogen Citrate

30. Ac-32489

31. Smr003475008

32. Hy-108387

33. Cs-0028552

34. D08231

35. Sr-01000721901-2

36. Q27291761

2.4 Create Date

2006-03-07

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄N₂O₇S
Molecular Weight	412.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	176
Heavy Atom Count	28
Formal Charge	0
Complexity	500
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2