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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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2-(((3aR,4S,6R,6aS)-6-amino-2,2-dimethyltetrahydro-4H-c...

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CAS Number

274693-55-9

End Use API

Ticagrelor

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VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers wit...

VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers with the highest quality SFC and HPLC purification and isolation solutions that market has to offer. With our 25 years of HPLC experience, we are able to provide variety of products with custom tailored answers for even most difficult separations. Our team of professional Chromatographers is available to assist in HPLC and SFC methods development solutions. Here at VIDGAS we are constantly innovating and pursuing the limits of HPLC and SFC.

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