Chemical identity

Ticagrelor Pyrimidine Dimer

CAS 2205903-73-5 · C28H42ClN9O8S2

01Identity

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

Lazychem IDLC-29596
PubChem CID163203084
NameTicagrelor Pyrimidine Dimer
CAS RN2205903-73-5
Molecular formulaC28H42ClN9O8S2
Molecular weight732.27 g/mol
IUPAC name(1S,2S,3R,5S)-3-((6-Chloro-5-((3-((1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)amino)-2-(propylthio)pyrimidin-4-yl)amino)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
InChIKeyIVARDGLKBWYTHY-NVHYRXEXSA-N

02Structure identifiers

2D structurePubChem CID 163203084
2D structure: Ticagrelor Pyrimidine Dimer, CAS 2205903-73-5
Structure of Ticagrelor Pyrimidine Dimer (CAS 2205903-73-5). LazyChem record. Source identity: PubChem CID 163203084. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC28H42ClN9O8S2
InChIKeyIVARDGLKBWYTHY-NVHYRXEXSA-N
Ring count5
Defined stereocentres8
Unassigned stereocentres0
SMILESCCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)NC4=C(N=C(N=C4Cl)SCCC)N[C@@H]5C[C@@H]([C@H]([C@H]5O)O)OCCO
InChIInChI=1S/C28H42ClN9O8S2/c1-3-9-47-27-32-23(29)17(24(33-27)30-13-11-15(45-7-5-39)21(43)19(13)41)31-25-18-26(35-28(34-25)48-10-4-2)38(37-36-18)14-12-16(46-8-6-40)22(44)20(14)42/h13-16,19-22,39-44H,3-12H2,1-2H3,(H,30,32,33)(H,31,34,35)/t13-,14-,15+,16+,19+,20+,21-,22-/m1/s1

03Stereochemistry

The published structure contains 8 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres82D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 256Before 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 Ticagrelor Pyrimidine Dimer, CAS 2205903-73-5
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 2205903-73-5 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 2205903-73-5 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Ticagrelor

View API and impurity family

Other names

No synonyms are listed.

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