U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C31H33N7O9
Molecular Weight 647.6352
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DABIGATRAN 1-ACYLGLUCURONIDE

SMILES

CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC3=C1C=CC(=C3)C(=O)N(CCC(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C5=NC=CC=C5

InChI

InChIKey=CSZFDMHIDSUHPI-KWONYSJQSA-N
InChI=1S/C31H33N7O9/c1-37-20-10-7-17(14-19(20)36-22(37)15-35-18-8-5-16(6-9-18)28(32)33)29(43)38(21-4-2-3-12-34-21)13-11-23(39)46-31-26(42)24(40)25(41)27(47-31)30(44)45/h2-10,12,14,24-27,31,35,40-42H,11,13,15H2,1H3,(H3,32,33)(H,44,45)/t24-,25-,26+,27-,31+/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
DABIGATRAN 1-ACYLGLUCURONIDE
Common Name English
(2S,3S,4S,5R,6S)-6-(3-((2-((4-CARBAMIMIDOYLANILINO)METHYL)-1-METHYLBENZIMIDAZOLE-5-CARBONYL)-PYRIDIN-2-YLAMINO)PROPANOYLOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
Systematic Name English
N-((2-(((4-(AMINOIMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-.BETA.-ALANINE .BETA.-D-GLUCOPYRANURONOSYL ESTER
Systematic Name English
DABIGATRAN METABOLITE M-648
Common Name English
1-O-(3-(((2-(((4-(AMINO(IMINIO)METHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)(2-PYRIDINYL)AMINO)PROPANOYL)-.BETA.-D-GLUCOPYRANURONATE
Systematic Name English
DABIGATRAN ACYL-.BETA.-D-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANURONIC ACID, 1-O-(N-((2-(((4-(AMINOIMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-.BETA.-ALANYL)-
Systematic Name English
.BETA.-ALANINE, N-((2-(((4-(AMINOIMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, .BETA.-D-GLUCOPYRANURONOSYL ESTER
Common Name English
Code System Code Type Description
FDA UNII
U53A719N8O
Created by admin on Fri Dec 15 16:49:51 GMT 2023 , Edited by admin on Fri Dec 15 16:49:51 GMT 2023
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CAS
1015167-40-4
Created by admin on Fri Dec 15 16:49:51 GMT 2023 , Edited by admin on Fri Dec 15 16:49:51 GMT 2023
PRIMARY
PUBCHEM
71315159
Created by admin on Fri Dec 15 16:49:51 GMT 2023 , Edited by admin on Fri Dec 15 16:49:51 GMT 2023
PRIMARY
EPA CompTox
DTXSID60747409
Created by admin on Fri Dec 15 16:49:51 GMT 2023 , Edited by admin on Fri Dec 15 16:49:51 GMT 2023
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