Dabigatran-d4 Hydrochloride

CAT: 0931-TMID-0182-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-TMID-0182-01Size:1 mg

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CAS Number

2070015-06-2

Bioactivity

Dabigatran-d4 Hydrochloride is a deuterated compound of Dabigatran Hydrochloride. Dabigatran Hydrochloride has a CAS number of 1019206-66-6.

Smiles

CN1C=2C(=CC(C(N(CCC(O)=O)C3=CC=CC=N3)=O)=CC2)N=C1CNC4=C(C(=C(C(=N)N)C(=C4[2H])[2H])[2H])[2H].Cl

Molecular Formula

C25H22D4ClN7O3

Molecular Weight

512

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Dabigatran-d4 (hydrochloride)

CAS Number	2070015-06-2
PubChem CID	92044357
IUPAC Name	3-[[2-[(4-carbamimidoyl-2,3,5,6-tetradeuterioanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hydrochloride
Molecular Formula	C25H26ClN7O3
Molecular Weight	512.0
Topological Polar Surface Area	150
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	36
Formal Charge	0
Complexity	757

SMILES

[2H]C1=C(C(=C(C(=C1C(=N)N)[2H])[2H])NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)O)C4=CC=CC=N4)[2H].Cl

InChI

InChI=1S/C25H25N7O3.ClH/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);1H/i5D,6D,8D,9D;

InChIKey

TXEOQXNVRMCTKM-WORMFLDLSA-N

Chemical Structure

2D Structure

CAS: 2070015-06-2

CID: 92044357

Formula: C25H26ClN7O3

MW: 512.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	512.0
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	511.2036724
Monoisotopic Mass	511.2036724
Topological Polar Surface Area	150 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	757
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	2
Compound Is Canonicalized	Yes

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Dabigatran-d4 Hydrochloride

Chemical Information

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