1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

2.1.2 InChI

InChI=1S/C13H17N5O3S/c1-22-12-16-10(14)6-11(17-12)18(4-15-6)7-5-2-13(5,3-19)9(21)8(7)20/h4-5,7-9,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,7-,8+,9+,13+/m1/s1

2.1.3 InChI Key

JIOYSICKCSNHFB-XEMBYONJSA-N

2.2 Other Identifiers

2.2.1 UNII

7RZ2348VW5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ast-004

2. (1r,2r,3s,4r,5s)-4-(6-amino-2-(methylthio)-9h-purin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

3. (1r,2r,3s,4r,5s)-4-[6-amino-2-(methylthio)-9h-purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

4. Ast004

5. Schembl19459442

6. Mrs4322

7. 7rz2348vw5

8. Mrs-4322

9. 907561-76-6

10. Bicyclo[3.1.0]hexane-2,3-diol, 4-[6-amino-2-(methylthio)-9h-purin-9-yl]-1-(hydroxymethyl)-, (1r,2r,3s,4r,5s)-

2.4 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇N₅O₃S
Molecular Weight	323.37 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	156
Heavy Atom Count	22
Formal Charge	0
Complexity	459
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AST-004

AST-004

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