Ticagrelor Related Compound 69

CAT: 1596-AR-T02123-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T02123-01Size:10 Units

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CAS Number

145783-13-7

Synonyms

6-hydroxy-5-nitro-2- (propylthio) pyrimidin-4 (3H) -one

Molecular Formula

C7H9N3O4S

Molecular Weight

231.23

API Name

Ticagrelor

Chemical Information

6-Hydroxy-5-nitro-2-(propylthio)-4(3H)-pyrimidinone

CAS Number	145783-13-7
PubChem CID	21696790
IUPAC Name	4-hydroxy-5-nitro-2-propylsulfanyl-1H-pyrimidin-6-one
Molecular Formula	C7H9N3O4S
Molecular Weight	231.23
XLogP	1.6
Topological Polar Surface Area	133
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	358

SMILES

CCCSC1=NC(=C(C(=O)N1)[N+](=O)[O-])O

InChI

InChI=1S/C7H9N3O4S/c1-2-3-15-7-8-5(11)4(10(13)14)6(12)9-7/h2-3H2,1H3,(H2,8,9,11,12)

InChIKey

PHMVMACIFWKESN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 145783-13-7

CID: 21696790

Formula: C7H9N3O4S

MW: 231.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	231.23
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	231.03137695
Monoisotopic Mass	231.03137695
Topological Polar Surface Area	133 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	358
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-T05142-01	Ticagrelor Related Compound 43
AR-T02056-01	Ticagrelor Related Compound 3
AR-T02060-01	Ticagrelor Related Compound 7
AR-T02071-01	Ticagrelor Related Compound 16
AR-T02074-01	Ticagrelor Related Compound 19
AR-T02076-01	Ticagrelor Related Compound 21
AR-T02098-01	Ticagrelor Related Compound 43
AR-T02110-01	Ticagrelor Related Compound 55
AR-T02115-01	Ticagrelor Related Compound 60
AR-T02116-01	Ticagrelor Related Compound 61

Catalog	Name
RM-T030757-01	Ticagrelor Related Compound ⅶ
CS-P-08929	Ticagrelor Related Compound 103
CS-P-08788	Ticagrelor Related Compound 40
CS-EO-02804	Ticagrelor Related Compound 91
CS-EO-00311	Ticagrelor Related Compound 49
RM-T030752-01	Ticagrelor Related Compound Ii
RM-T030751-01	Ticagrelor Related Compound I
CS-O-14123	Ticagrelor Related Compound B
CS-P-08789	Ticagrelor Related Compound 46
CS-EO-01857	Ticagrelor Related Compound 99