DSSTox_CID_3310

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Also known as: 31112-62-6, 3-acetamido-2,4,6-triiodo-5-(n-methylacetamido)-n-((3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-3-yl)benzamide, 55134-11-7, 2-[({3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodophenyl}carbonyl)amino]-2-deoxy-d-glucopyranose, Ncgc00016805-01, Amipaque (tn)

Molecular Formula

C₁₈H₂₂I₃N₃O₈

Molecular Weight

789.1 g/mol

InChI Key

BAQCROVBDNBEEB-UBYUBLNFSA-N

A solute for density gradient centrifugation offering higher maximum solution density without the problems of increased viscosity. It is also used as a resorbable, non-ionic contrast medium.

1 2D Structure

DSSTox_CID_3310

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

2.1.2 InChI

InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1

2.1.3 InChI Key

BAQCROVBDNBEEB-UBYUBLNFSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I

2.1.5 Isomeric SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Amipak

2. Amipaque

2.2.2 Depositor-Supplied Synonyms

1. 31112-62-6

2. 3-acetamido-2,4,6-triiodo-5-(n-methylacetamido)-n-((3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-3-yl)benzamide

3. 55134-11-7

4. 2-[({3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodophenyl}carbonyl)amino]-2-deoxy-d-glucopyranose

5. Ncgc00016805-01

6. Amipaque (tn)

7. Cas-31112-62-6

8. Prestwick3_000463

9. Dsstox_cid_3310

10. Dsstox_rid_76969

11. Dsstox_gsid_23310

12. Schembl24382

13. Bspbio_000566

14. Mls002153823

15. Metrizamide (jan/usan/inn)

16. Bpbio1_000624

17. Chembl462394

18. Dtxsid1023310

19. Schembl16984723

20. Chebi:31841

21. Hms2096m08

22. Hms2230m07

23. Hms3713m08

24. Tox21_110619

25. Stl564457

26. Akos015965061

27. Ccg-220463

28. Cs-w000133

29. Hy-w000133

30. Ncgc00179520-01

31. Ncgc00179520-04

32. 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-n-[(3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

33. Smr001233191

34. Ab00513843

35. D01311

36. D77558

37. Ab00513843_06

38. 112m626

39. Sr-01000841219

40. J-018245

41. Q6824399

42. Sr-01000841219-2

43. 3-acetamido-2,4,6-triiodo-5-(n-methylacetamido)-n-[(3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂I₃N₃O₈
Molecular Weight	789.1 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	788.8541 g/mol
Monoisotopic Mass	788.8541 g/mol
Topological Polar Surface Area	169 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	719
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1