Albaconazole-d3

CAT: 0804-HY-106141S-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-106141S-01Size:1 mg

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Description

Albaconazole-d3 is the deuterium labeled Albaconazole[1].

CAS Number

1217825-34-7

Product Name Alternative

UR 9825-d3

UNSPSC

12352005

Target

Isotope-Labeled Compounds

Type

Isotope-Labeled Compounds

Related Pathways

Others

Field of Research

Others

Solubility

10 mM in DMSO

Smiles

[2H]C([2H])([2H])[C@@H](N1C(C2=CC=C(Cl)C=C2N=C1)=O)[C@@](O)(C3=C(C=C(C=C3)F)F)CN4C=NC=N4

Molecular Formula

C20H13D3ClF2N5O2

Molecular Weight

434.84

References & Citations

[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.

Shipping Conditions

Room temperature

Scientific Category

Isotope-Labeled Compounds

Clinical Information

No Development Reported

Chemical Information

Albaconazole-d3

CAS Number	1217825-34-7
PubChem CID	46780101
IUPAC Name	7-chloro-3-[(2R,3R)-1,1,1-trideuterio-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
Molecular Formula	C20H16ClF2N5O2
Molecular Weight	434.8
XLogP	2.5
Topological Polar Surface Area	83.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	673

SMILES

[2H]C([2H])([2H])[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl

InChI

InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1/i1D3

InChIKey

UHIXWHUVLCAJQL-JHSKFNMLSA-N

Chemical Structure

2D Structure

CAS: 1217825-34-7

CID: 46780101

Formula: C20H16ClF2N5O2

MW: 434.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	434.8
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	434.1148890
Monoisotopic Mass	434.1148890
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	673
Isotope Atom Count	3
Defined Atom Stereocenter Count	2
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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Alternative Products

Catalog	Name
TRC-A511452-1MG	Albaconazole-d3
TRC-H761397-1MG	6-Hydroxy Albaconazole-d3
TRC-A511450-2.5MG	Albaconazole
TRC-H761395-25MG	6-Hydroxy Albaconazole
A5050-01	Azithromycin-d3 (CP-62993-d3, XZ-450-d3, Azitrocin-d3, Ribotrex-d3, Sumamed-d3, Trozocina-d3, Zithromaz-d3, Zitromax-d3)
TRC-V676233-1MG	Vitamin D3-d3
RM-V307743-01	Vitamin D3-[D3]

Albaconazole-d3

Chemical Information

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