Phenamil Methanesulfonate-d5

CAT: 0572-TRC-P294782-25MGSize: 25 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-P294782-25MGSize:25 mg

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CAS Number

2733215-72-8

Hazard Statement

No Data Available

Smiles

O=C(NC(NC1=C([2H])C([2H])=C([2H])C([2H])=C1[2H])=N)C2=NC(Cl)=C(N)N=C2N.O=S(O)(C)=O

Molecular Formula

C13H11D5ClN7O4S

Molecular Weight

406.86

InChI

InChI=1S/C12H12ClN7O.CH4O3S/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,(H4,14,15,19)(H3,16,17,20,21);1H3,(H,2,3,4)/i1D,2D,3D,4D,5D;

Additionnal Information

IUPAC name: 3,5-diamino-6-chloro-N-(N-(phenyl-d5)carbamimidoyl)pyrazine-2-carboxamide methanesulfonate

Shipping Conditions

Room Temperature

Chemical Information

Phenamil Methanesulfonate-d5

CAS Number	2733215-72-8
PubChem CID	169445509
IUPAC Name	3,5-diamino-6-chloro-N-[N'-(2,3,4,5,6-pentadeuteriophenyl)carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid
Molecular Formula	C13H16ClN7O4S
Molecular Weight	406.86
Topological Polar Surface Area	208
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	492

SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])N=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N)[2H])[2H].CS(=O)(=O)O

InChI

InChI=1S/C12H12ClN7O.CH4O3S/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,(H4,14,15,19)(H3,16,17,20,21);1H3,(H,2,3,4)/i1D,2D,3D,4D,5D;

InChIKey

MHPIZTURFVSLTJ-GWVWGMRQSA-N

Chemical Structure

2D Structure

CAS: 2733215-72-8

CID: 169445509

Formula: C13H16ClN7O4S

MW: 406.86

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	406.86
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	406.0986846
Monoisotopic Mass	406.0986846
Topological Polar Surface Area	208 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	492
Isotope Atom Count	5
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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462355-01	Phenamil Methanesulfonate-d5
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Phenamil Methanesulfonate-d5

Chemical Information

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