CAS 147126-73-6

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Also known as: 147126-73-6, 147126-80-5, 147027-10-9, (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate, 200396-21-0, 5-(4-amino-2-oxo-1(2h)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cycl

Molecular Formula

C₁₈H₂₇N₃O₄S

Molecular Weight

381.5 g/mol

InChI Key

QMYKWNYBSBURDT-UHFFFAOYSA-N

1 2D Structure

CAS 147126-73-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

2.1.2 InChI

InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)

2.1.3 InChI Key

QMYKWNYBSBURDT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CCC(C(C1)OC(=O)C2OC(CS2)N3C=CC(=NC3=O)N)C(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 147126-73-6

2. 147126-80-5

3. 147027-10-9

4. (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

5. 200396-21-0

6. 5-(4-amino-2-oxo-1(2h)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic Acid 5-methyl-2-(1-methylethyl)cycl

7. (1r,2s,5r)-2-isopropyl-5-methylcyclohexyl (2r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-1,3-oxathiolane-2-carboxylate

8. (1r,2s,5r)-2-isopropyl-5-methylcyclohexyl (2s,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-1,3-oxathiolane-2-carboxylate

9. Lamivudine Impurity 1

10. Lamivudine Impurity 2

11. Schembl2320654

12. (1r,2s,5r)-menthyl-(2r,5s)-5-(4-amino-2-oxo-2h-pyrimidin-1-yl)-[1,3]oxathiolane-2-carboxylic Acid

13. (2r,5s)-(1r,2s,5r)-2-isopropyl-5-methylcyclohexyl 5-(4-amino-2-oxopyrimidin-1(2h)-yl)-1,3-oxathiolane-2-carboxylate

14. Akos015895305

15. Sb49011

16. Ac-18951

17. Da-16835

18. Ft-0652021

19. Ft-0658688

20. 126a736

21. J-500328

22. (2s.5r)-5-cytosine-1-yl-[1,3]-oxathiolane -2-carboxylic Acid Menthyl Ester

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₇N₃O₄S
Molecular Weight	381.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	381.17222752 g/mol
Monoisotopic Mass	381.17222752 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	622
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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