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CAS 376608-74-1

Chemistry, 4 End Use API, 70 Related Intermediates

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Also known as: 376608-74-1, Ethanol, 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl]oxy]-, 2-(((3ar,4s,6r,6as)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-4h-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol, 2-[[(3ar,4s,6r,6as)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol, 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-, Ticagrelor intermediate 12

Molecular Formula

C₁₇H₂₇ClN₄O₄S

Molecular Weight

418.9 g/mol

InChI Key

LODREYVWDWCAOB-RSLMWUCJSA-N

1 2D Structure

CAS 376608-74-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

2.1.2 InChI

InChI=1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1

2.1.3 InChI Key

LODREYVWDWCAOB-RSLMWUCJSA-N

2.1.4 Canonical SMILES

CCCSC1=NC(=C(C(=N1)Cl)N)NC2CC(C3C2OC(O3)(C)C)OCCO

2.1.5 Isomeric SMILES

CCCSC1=NC(=C(C(=N1)Cl)N)N[C@@H]2C[C@@H]([C@@H]3[C@H]2OC(O3)(C)C)OCCO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 376608-74-1

2. Ethanol, 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl]oxy]-

3. 2-(((3ar,4s,6r,6as)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-4h-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol

4. 2-[[(3ar,4s,6r,6as)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

5. 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-

6. Ticagrelor Intermediate 12

7. Mfcd21362979

8. 2-[((3ar,4s,6r,6as)-6-{[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino}-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy]ethanol

9. Schembl2131051

10. Amy3293

11. Dtxsid901101032

12. Cs-m2084

13. Akos025396335

14. Zinc118112074

15. Ds-8562

16. 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl]oxy]-ethanol

17. A854854

18. 2-((3ar,4s,6r,6as)-6-(5-amino-6-chloro-2-(propylthio)pyrimidin-4-ylamino)-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol

19. 2-[((3 Ar,4s,6r,6as)-6-{[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino}-2,2-dimethyltetrahydro-3 Ah-cyclopenta[d][1,3]dioxol-4-yl)oxy]ethanol

20. 2-[((3ar,4s,6r,6as)-6-{[5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl]amino}-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy]ethanol

21. 2-[[(3ar,4s,6r,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl]oxy]ethanol

22. 6-chloro-4-[[(1r,5s,6r,8s)-8-(2-hydroxyethoxy)-3,3-dimethyl-2,4-dioxabicyclo[3.3.0]octane-6-yl]amino]-2-(propylthio)pyrimidine-5-amine

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₇ClN₄O₄S
Molecular Weight	418.9 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	418.1441542 g/mol
Monoisotopic Mass	418.1441542 g/mol
Topological Polar Surface Area	137 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	492
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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CAS Number

376608-74-1

End Use API

Ticagrelor

About the Company

ZCL Chemicals Ltd is an 100% Export Oriented Unit (EOU) that combines the power of science & technology. ...

ZCL Chemicals Ltd is an 100% Export Oriented Unit (EOU) that combines the power of science & technology. Established in 1991, the company head quarter is in Mumbai .The R&D Center and cGMP-manufacturing facility is in the Industrial heart of Ankleshwar city in Gujarat, 300 k.m. North of Mumbai, well connected by Road, Rail and Air enabling swift cargo movement to the nearest major sea/airport being Mumbai. The Company delivers a broad range of advance fine chemical intermediates and active.

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