(2S,3S,4S,5R)-6-((1S,2R,4S)-4-(2-AMINO-6-OXO-1H-PURIN-9-YL)-2-(HYDROXYMETHYL)-3-METHYLENE-CYCLOPENTOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C18H23N5O9
Molecular Weight	453.4033
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 8
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (2S,3S,4S,5R)-6-((1S,2R,4S)-4-(2-AMINO-6-OXO-1H-PURIN-9-YL)-2-(HYDROXYMETHYL)-3-METHYLENE-CYCLOPENTOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Structure Search

SMILES

NC1=NC2=C(N=CN2[C@H]3C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@H](CO)C3=C)C(=O)N1

InChI

InChIKey=FDZMWNCODVQVFA-XLVBJRJESA-N

InChI=1S/C18H23N5O9/c1-5-6(3-24)8(31-17-12(27)10(25)11(26)13(32-17)16(29)30)2-7(5)23-4-20-9-14(23)21-18(19)22-15(9)28/h4,6-8,10-13,17,24-27H,1-3H2,(H,29,30)(H3,19,21,22,28)/t6-,7-,8-,10-,11-,12+,13-,17+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C18H23N5O9
Molecular Weight	453.4033
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	8 / 8
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 00:42:36 GMT 2025` Edited by `admin` on `Wed Apr 02 00:42:36 GMT 2025`
Record UNII	CE5XEL92SU
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(2S,3S,4S,5R)-6-((1S,2R,4S)-4-(2-AMINO-6-OXO-1H-PURIN-9-YL)-2-(HYDROXYMETHYL)-3-METHYLENE-CYCLOPENTOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Systematic Name

English

ENTECAVIR METABOLITE M1

Preferred Name

English

Code System Code Type Description

FDA UNII

CE5XEL92SU

Created by admin on Wed Apr 02 00:42:36 GMT 2025 , Edited by admin on Wed Apr 02 00:42:36 GMT 2025

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PUBCHEM

156613696

Created by admin on Wed Apr 02 00:42:36 GMT 2025 , Edited by admin on Wed Apr 02 00:42:36 GMT 2025

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Related Record Type Details


					NNU2O4609D

ENTECAVIR ANHYDROUS

PARENT -> METABOLITE

Qualification:

PLASMA; URINE