(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

[H][C@@]4(O[C@H]1C[C@H](N2C=NC3=C2N=C(N)NC3=O)C(=C)[C@@H]1CO)O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O

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 `Sat Dec 16 14:41:45 UTC 2023` Edited by `admin` on `Sat Dec 16 14:41:45 UTC 2023`
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

Common Name

English

Code System Code Type Description

FDA UNII

CE5XEL92SU

Created by admin on Sat Dec 16 14:41:45 UTC 2023 , Edited by admin on Sat Dec 16 14:41:45 UTC 2023

PRIMARY

PUBCHEM

156613696

Created by admin on Sat Dec 16 14:41:45 UTC 2023 , Edited by admin on Sat Dec 16 14:41:45 UTC 2023

PRIMARY

Related Record Type Details


					NNU2O4609D

ENTECAVIR ANHYDROUS

PARENT -> METABOLITE

Qualification:

PLASMA; URINE