2-Thioadenosine

CAT: 0926-NT07655-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-NT07655-02Size:50 mg

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CAS Number

43157-50-2

MDL Number

MFCD00171540

Smiles

C1=NC2=C (NC (=S) N=C2N1[C@H]3[C@@H] ([C@@H] ([C@H] (O3) CO) O) O) N

Molecular Formula

C10H13N5O4S

Molecular Weight

299.31 g/mol

Controlled

Chemical Information

2-Thioadenosine

inhibitor of platelet aggregation; structure

CAS Number	43157-50-2
PubChem CID	6451965
IUPAC Name	6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione
Molecular Formula	C10H13N5O4S
Molecular Weight	299.31
XLogP	-2.4
Topological Polar Surface Area	168
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	548

SMILES

C1=NC2=C(NC(=S)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

InChI

InChI=1S/C10H13N5O4S/c11-7-4-8(14-10(20)13-7)15(2-12-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1

InChIKey

LTESOZAUMTUKQX-UUOKFMHZSA-N

Chemical Structure

2D Structure

CAS: 43157-50-2

CID: 6451965

Formula: C10H13N5O4S

MW: 299.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	299.31
XLogP3	-2.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	299.06882509
Monoisotopic Mass	299.06882509
Topological Polar Surface Area	168 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	548
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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
NT162617-01	4'-Thioadenosine
AAA40737	2,2,2-Trifluoro-N- (2,2,2-trifluoroethyl) acetamide
WYB72229-01	2,2,2-Trifluoroethyl N- (2,2,2-trifluoroethyl) carbamate
FB15824-01	2,2-Bis (hydroxymethyl) -2,2',2''-nitrilotriethanol
IXB41367-01	(2,2-Dimethylpropyl) (2,2,2-trifluoroethyl) amine
HCA63104-01	2- (2,2,2-Trifluoroethyl) aniline
KJD25151-01	2-Ethynylbicyclo[2.2.2]octane
IGA88442-01	2- (2,2,2-Trifluoroethyl) benzaldehyde
AAC81537-01	2- (2,2,2-Trifluoroethoxy) propanenitrile
SAA35195	2,2,2-Trifluoroethoxybenzene

Catalog	Name
419198-01	2-Thioadenosine
MBS5820297	2'-Thioadenosine
T78634-01	2′-Thioadenosine
HY-154521	2- (4-Methylbenzyl) thioadenosine
TNU0987-01	2- (4-Cyanobenzyl) thioadenosine
MBS5826579	2-(4-Methylbenzyl)thioadenosine
MBS5826581	2-(4-Cyanobenzyl)thioadenosine
HY-154522	2- (2,4-Dichlorobenzyl) thioadenosine
MBS5826580	2-(2,4-Dichlorobenzyl)thioadenosine
TNU0183-01	4'-Thioadenosine