Dabigatran-d3

CAT: 0926-WZB81744-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-WZB81744-02Size:10 mg

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CAS Number

1246817-44-6

Smiles

CN1C2=C (C=C (C=C2) C (=O) N (CCC (=O) O) C3=CC=CC=N3) N=C1CNC4=CC=C (C=C4) C (=N) N

Molecular Formula

C25H25N7O3

Molecular Weight

474.5 g/mol

Controlled

Chemical Information

Dabigatran-d3

CAS Number	1246817-44-6
PubChem CID	71315160
IUPAC Name	3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Molecular Formula	C25H25N7O3
Molecular Weight	474.5
XLogP	1.7
Topological Polar Surface Area	150
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	35
Formal Charge	0
Complexity	757

SMILES

[2H]C([2H])([2H])N1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)/i1D3

InChIKey

YBSJFWOBGCMAKL-FIBGUPNXSA-N

Chemical Structure

2D Structure

CAS: 1246817-44-6

CID: 71315160

Formula: C25H25N7O3

MW: 474.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	474.5
XLogP3	1.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	474.22071792
Monoisotopic Mass	474.22071792
Topological Polar Surface Area	150 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	757
Isotope Atom Count	3
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

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Alternative Products

Catalog	Name
007467	Dabigatran-d3
CS-T-51566	Dabigatran D3
TMIJ-0003	Dabigatran-13C-d3
HY-10163S3	Dabigatran-13C, d3
MBS6023431-01	Dabigatran-d3 Ethyl Ester
sc-500455	Dabigatran Acyl-β-D-Glucuronide-d3
AR-D06165-01	Desethyl Dabigatran Etexilate-13C-d3
HY-Z4206S-01	Deacetamidine cyano dabigatran-d3 ethyl ester
461332-01	O-Octyl-d3 Dabigatran Ethyl Ester
TRC-D100087-50MG	Dabigatran Acyl-beta-D-Glucuronide-d3

Dabigatran-d3

Chemical Information

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