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Details

Stereochemistry ACHIRAL
Molecular Formula C27H29N7O3.CH4O3S
Molecular Weight 595.67
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Dabigatran ethyl ester mesylate

SMILES

CS(O)(=O)=O.CCOC(=O)CCN(C(=O)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1)C4=NC=CC=C4

InChI

InChIKey=QVBNKEYVFRXLHM-UHFFFAOYSA-N
InChI=1S/C27H29N7O3.CH4O3S/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;1-5(2,3)4/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);1H3,(H,2,3,4)

HIDE SMILES / InChI

Molecular Formula C27H29N7O3
Molecular Weight 499.5643
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula CH4O3S
Molecular Weight 96.106
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:18:09 UTC 2023
Edited
by admin
on Sat Dec 16 19:18:09 UTC 2023
Record UNII
EJ6LF8QCV8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Dabigatran ethyl ester mesylate
Common Name English
Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate monomethanesulfonate
Systematic Name English
Dabigatran etexilate related compound B mesylate
Common Name English
β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, methanesulfonate (1:1)
Systematic Name English
Code System Code Type Description
FDA UNII
EJ6LF8QCV8
Created by admin on Sat Dec 16 19:18:09 UTC 2023 , Edited by admin on Sat Dec 16 19:18:09 UTC 2023
PRIMARY
PUBCHEM
72192622
Created by admin on Sat Dec 16 19:18:09 UTC 2023 , Edited by admin on Sat Dec 16 19:18:09 UTC 2023
PRIMARY
CAS
1466608-48-9
Created by admin on Sat Dec 16 19:18:09 UTC 2023 , Edited by admin on Sat Dec 16 19:18:09 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE