CAS 43157-50-2

1 2D Structure

CAS 43157-50-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione

2.1.2 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

2.1.3 InChI Key

LTESOZAUMTUKQX-UUOKFMHZSA-N

2.1.4 Canonical SMILES

C1=NC2=C(NC(=S)N=C2N1C3C(C(C(O3)CO)O)O)N

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 43157-50-2

2. 2-mercaptoadenosine

3. 6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1h-purine-2-thione

4. Adenosine, 1,2-dihydro-2-thioxo-

5. Cangrelor Impurity 6

6. Chembl4761218

7. (2s,3r,4s,5r)-2-(6-amino-2-mercapto-9h-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol

8. 6-amino-9-((2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-2h-purine-2-thione

9. 2-thiodenosine

10. Adenosine,1,2-dihydro-2-thioxo-

11. Schembl2463630

12. Schembl8862402

13. Ammd00034

14. Dtxsid70195735

15. Bdbm50552883

16. Mfcd00171540

17. Zinc33986063

18. Akos026674387

19. Am85769

20. 6-amino-9-((2r,3r,4s,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3,9-dihydro-purine-2-thione

21. Ac-30416

22. Ds-11969

23. Cs-0078716

24. 6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3h-purine-2-thione

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃N₅O₄S
Molecular Weight	299.31 g/mol
XLogP3	-2.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	299.06882509 g/mol
Monoisotopic Mass	299.06882509 g/mol
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

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