CAS 376608-74-1

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4 Suppliers, 4 End Use APIs, 66 Related Intermediates

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4 End Use APIs
66 Related Intermediates

Chemistry

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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