(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(4-Fluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H29FN6O4S
Molecular Weight	504.578
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(4-Fluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol

Structure Search

SMILES

CCCSC1=NC2=C(N=NN2[C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)C(N[C@@H]4C[C@H]4C5=CC=C(F)C=C5)=N1

InChI

InChIKey=ASMJTLOWUSPYAW-NGIYPOHESA-N

InChI=1S/C23H29FN6O4S/c1-2-9-35-23-26-21(25-15-10-14(15)12-3-5-13(24)6-4-12)18-22(27-23)30(29-28-18)16-11-17(34-8-7-31)20(33)19(16)32/h3-6,14-17,19-20,31-33H,2,7-11H2,1H3,(H,25,26,27)/t14-,15+,16+,17-,19-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C23H29FN6O4S
Molecular Weight	504.578
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 15:02:09 GMT 2025` Edited by `admin` on `Wed Apr 02 15:02:09 GMT 2025`
Record UNII	3E9C84Q228
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(4-Fluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol

Systematic Name

English

1,2-Cyclopentanediol, 3-[7-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-

Preferred Name

English

Code System Code Type Description

FDA UNII

3E9C84Q228

Created by admin on Wed Apr 02 15:02:09 GMT 2025 , Edited by admin on Wed Apr 02 15:02:09 GMT 2025

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CAS

1643378-47-5

Created by admin on Wed Apr 02 15:02:09 GMT 2025 , Edited by admin on Wed Apr 02 15:02:09 GMT 2025

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PUBCHEM

134324167

Created by admin on Wed Apr 02 15:02:09 GMT 2025 , Edited by admin on Wed Apr 02 15:02:09 GMT 2025

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