Iopamidol-d8

CAT: 0804-HY-B0684S-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-B0684S-01Size:1 mg

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Description

Iopamidol-d8 (B-15000-d8) is the deuterium labeled Iopamidol. Iopamidol is a nonionic, X-Ray iodinated contrast agent (CA) for a wide variety of diagnostic applications. Iopamidol contains amide and hydroxyl functionalities that can be exploited for the generation of the chemical exchange saturation transfer (CEST) contrast[1].

CAS Number

1795778-90-3

UNSPSC

12352005

Target

Isotope-Labeled Compounds

Type

Isotope-Labeled Compounds

Related Pathways

Others

Field of Research

Others

Solubility

10 mM in DMSO

Smiles

C(NC(C(O)([2H])[2H])C(O)([2H])[2H])(=O)C1=C(I)C(C(NC(C(O)([2H])[2H])C(O)([2H])[2H])=O)=C(I)C(NC([C@H](C)O)=O)=C1I

Molecular Formula

C17H14D8I3N3O8

Molecular Weight

785.13

References & Citations

[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Longo DL, et, al. Iopamidol as a responsive MRI-chemical exchange saturation transfer contrast agent for pH mapping of kidneys: In vivo studies in mice at 7 T. Magn Reson Med. 2011 Jan;65 (1) :202-11.

Shipping Conditions

Room temperature

Scientific Category

Isotope-Labeled Compounds

Clinical Information

No Development Reported

Chemical Information

Iopamidol-d8

CAS Number	1795778-90-3
PubChem CID	71749521
IUPAC Name	5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodo-1-N,3-N-bis(1,1,3,3-tetradeuterio-1,3-dihydroxypropan-2-yl)benzene-1,3-dicarboxamide
Molecular Formula	C17H22I3N3O8
Molecular Weight	785.1
XLogP	-2.4
Topological Polar Surface Area	188
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Heavy Atom Count	31
Formal Charge	0
Complexity	583

SMILES

[2H]C([2H])(C(C([2H])([2H])O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)[C@H](C)O)I)C(=O)NC(C([2H])([2H])O)C([2H])([2H])O)I)O

InChI

InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1/i2D2,3D2,4D2,5D2

InChIKey

XQZXYNRDCRIARQ-ZESHZVJFSA-N

Chemical Structure

2D Structure

CAS: 1795778-90-3

CID: 71749521

Formula: C17H22I3N3O8

MW: 785.1

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	785.1
XLogP3	-2.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	784.9043
Monoisotopic Mass	784.9043
Topological Polar Surface Area	188 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	583
Isotope Atom Count	8
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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