DABIGATRAN 1-ACYLGLUCURONIDE

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

Structure Search

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

Molecular Formula	C31H33N7O9
Molecular Weight	647.6352
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:49:51 GMT 2023` Edited by `admin` on `Fri Dec 15 16:49:51 GMT 2023`
Record UNII	U53A719N8O
Record Status	`Validated (UNII)`
Record Version

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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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DABIGATRAN ETEXILATE

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