Ταυτότητα

Cangrelor Impurity 12

Δεν αναφέρεται · C17H25Cl2F3N5O13P3S2

01Ταυτότητα

Lazychem ID	LC-36092
CAS RN	Δεν αναφέρεται
PubChem CID	118983401
Molecular formula	C17H25Cl2F3N5O13P3S2
Molecular weight	792.4 g/mol
IUPAC name	[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
InChIKey	IAEMQTNILQGVGK-ARUQMLQPSA-N

02Δομή και στερεοχημεία

Two-dimensional chemical structure of Cangrelor Impurity 12 — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 4 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres	4
Ring count	3
Secondary amines	1
Tertiary amines	0

SMILES	CS(=O)CCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O
InChI	Δεν αναφέρεται

03Stereochemistry

The published structure contains 4 defined and 3 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned

Unassigned centres3Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 128Before 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.