(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(2-METHYLSULFINYLETHYLAMINO)-2-(3,3,3-TRIFLUOROPROPYLSULFANYL)PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL

Details

Stereochemistry	EPIMERIC
Molecular Formula	C16H22F3N5O5S2
Molecular Weight	485.502
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(2-METHYLSULFINYLETHYLAMINO)-2-(3,3,3-TRIFLUOROPROPYLSULFANYL)PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL

Structure Search

SMILES

C[S+]([O-])CCNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1

InChI

InChIKey=KCTKNBATHWZUHD-FXNQVBNXSA-N

InChI=1S/C16H22F3N5O5S2/c1-31(28)5-3-20-12-9-13(23-15(22-12)30-4-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)29-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10-,11-,14-,31?/m1/s1

HIDE SMILES / InChI

Molecular Formula	C16H22F3N5O5S2
Molecular Weight	485.502
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:15:16 GMT 2023` Edited by `admin` on `Sat Dec 16 18:15:16 GMT 2023`
Record UNII	597NKQ6BTS
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(2-METHYLSULFINYLETHYLAMINO)-2-(3,3,3-TRIFLUOROPROPYLSULFANYL)PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL

Systematic Name

English

AR-C90439XX

Code

English

Code System Code Type Description

FDA UNII

597NKQ6BTS

Created by admin on Sat Dec 16 18:15:16 GMT 2023 , Edited by admin on Sat Dec 16 18:15:16 GMT 2023

PRIMARY

PUBCHEM

165412079

Created by admin on Sat Dec 16 18:15:16 GMT 2023 , Edited by admin on Sat Dec 16 18:15:16 GMT 2023

PRIMARY

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					6AQ1Y404U7

CANGRELOR

PARENT -> METABOLITE

Interaction Type:

MAJOR

Qualification:

URINE

Amount:


					6AQ1Y404U7