Hydroxy Metronidazole-d4

CAT: 0024-sc-391847Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-391847Size:1 mg

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CAS Number

1215071-08-1

Chemical Information

2-(2-(Hydroxymethyl)-5-nitro-1H-imidazol-1-yl)(~2~H_4_)ethan-1-ol

CAS Number	1215071-08-1
PubChem CID	53394718
IUPAC Name	1,1,2,2-tetradeuterio-2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol
Molecular Formula	C6H9N3O4
Molecular Weight	191.18
XLogP	-1.3
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	183

SMILES

[2H]C([2H])(C([2H])([2H])O)N1C(=CN=C1CO)[N+](=O)[O-]

InChI

InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2/i1D2,2D2

InChIKey

AEHPOYAOLCAMIU-LNLMKGTHSA-N

Chemical Structure

2D Structure

CAS: 1215071-08-1

CID: 53394718

Formula: C6H9N3O4

MW: 191.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	191.18
XLogP3	-1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	191.08441276
Monoisotopic Mass	191.08441276
Topological Polar Surface Area	104 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	183
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
014144	Hydroxy Metronidazole-d4
279143-01	Hydroxy metronidazole
AR-M01719-01	Hydroxy Metronidazole-d2
TMIJ-0299-01	Metronidazole-hydroxy-d2
AR-M03190-01	Metronidazole-hydroxy D2
AR-S01447-01	Hydroxyhongdenafil-d4 (Hydroxy Acetidenafil-d4)
013584-01	Hydroxy Iloperidone-d4
TRC-H739942-5MG	Hydroxy Acetildenafil-d4
TRC-H830272-10MG	Hydroxy Bosentan-d4
RM-C120346-01	Hydroxy Celecoxib-D4