Chemical identity

N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-5’-adenylic Acid (9CI)

CAS 163706-58-9 · C16H22F3N5O4S2

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-20991
PubChem CID10600409
NameN-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-5’-adenylic Acid (9CI)
CAS RN163706-58-9
Molecular formulaC16H22F3N5O4S2
Molecular weight469.5 g/mol
IUPAC nameN-[2-(Methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-adenosine (9CI)
InChIKeyZGVUPMJCZYBIDI-IDTAVKCVSA-N

02Structure identifiers

2D structurePubChem CID 10600409
2D structure: N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-5’-adenylic Acid (9CI), CAS 163706-58-9
Structure of N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-5’-adenylic Acid (9CI) (CAS 163706-58-9). LazyChem record. Source identity: PubChem CID 10600409. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC16H22F3N5O4S2
InChIKeyZGVUPMJCZYBIDI-IDTAVKCVSA-N
Ring count3
Defined stereocentres4
Unassigned stereocentres0
SMILESCSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChIInChI=1S/C16H22F3N5O4S2/c1-29-5-3-20-12-9-13(23-15(22-12)30-4-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)28-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10-,11-,14-/m1/s1

03Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres42D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-5’-adenylic Acid (9CI), CAS 163706-58-9
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 163706-58-9 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 163706-58-9 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Cangrelor

View API and impurity family

Other names

  • N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-5’-adenylic Acid (9CI)
  • (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)tetrahydrofuran-3,4-diol
  • (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
  • AR-C69712XX
  • Adenosine, N-(2-(methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-
  • N6-(2-methylthioethyl)-2-(3,3,3-trifluoropropylthio)adenosine
  • Cangrelor Metabolite (Cangrelor Impurity 3)

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources