Entecavir Intermediate VIII Isomer

Synopsis, Chemistry

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Also known as: 142217-81-0, 2-amino-1,9-dihydro-9-[(1s,3r,4s)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl]-6h-purin-6-one, 3',5'-di-o-benzyl entecavir, Iec6p1l62x, 3',5'-di-o-benzylentecavir, 2-amino-1,9-dihydro-9-((1s,3r,4s)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylene cyclopentyl)-6h-purine-6-one

Molecular Formula

C₂₆H₂₇N₅O₃

Molecular Weight

457.5 g/mol

InChI Key

KROVOOOAPHSWCR-FKBYEOEOSA-N

FDA UNII

IEC6P1L62X

1 2D Structure

Entecavir Intermediate VIII Isomer

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-1H-purin-6-one

2.1.2 InChI

InChI=1S/C26H27N5O3/c1-17-20(15-33-13-18-8-4-2-5-9-18)22(34-14-19-10-6-3-7-11-19)12-21(17)31-16-28-23-24(31)29-26(27)30-25(23)32/h2-11,16,20-22H,1,12-15H2,(H3,27,29,30,32)/t20-,21-,22-/m0/s1

2.1.3 InChI Key

KROVOOOAPHSWCR-FKBYEOEOSA-N

2.1.4 Canonical SMILES

C=C1C(CC(C1COCC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=NC5=C4N=C(NC5=O)N

2.1.5 Isomeric SMILES

C=C1[C@H](C[C@@H]([C@H]1COCC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=NC5=C4N=C(NC5=O)N

2.2 Other Identifiers

2.2.1 UNII

IEC6P1L62X

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 142217-81-0

2. 2-amino-1,9-dihydro-9-[(1s,3r,4s)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl]-6h-purin-6-one

3. 3',5'-di-o-benzyl Entecavir

4. Iec6p1l62x

5. 3',5'-di-o-benzylentecavir

6. 2-amino-1,9-dihydro-9-((1s,3r,4s)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylene Cyclopentyl)-6h-purine-6-one

7. 2-amino-9-[(1s,3r,4s)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-1h-purin-6-one

8. Entecavir-9

9. 2-amino-1,9-dihydro-9-(4-(benzyloxy)-3-(benzyloxymethyl)-2-methylene Cyclopentyl)-6h-purine-6-one, (1s,3r,4s)-

10. 6h-purin-6-one, 2-amino-1,9-dihydro-9-((1s,3r,4s)-2-methylene-4-(phenylmethoxy)-3-((phenylmethoxy)methyl)cyclopentyl)-

11. Unii-iec6p1l62x

12. 2-amino-1,9-dihydro-9-((1s,3r,4s)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-6h-purin-6-one

13. Schembl8781248

14. 2-amino-9-((1s,3r,4s)-4-(benzyloxy)-3-((benzyloxy)-methyl)-2-methylenecyclopentyl)-1h-purin-6(9h)-one

15. Mfcd11977291

16. Zinc34498392

17. Akos015896700

18. Akos025402354

19. Ac-8329

20. Am84385

21. 2-amino-1,9-dihydro-9-[(1s,3r,4s)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-6h-purin-6-one

22. 6h-purin-6-one,2-amino-1,9-dihydro-9-[(1s,3r,4s)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-

23. Ds-18052

24. Cs-0158057

25. C72661

26. 217a810

27. W-205570

28. Q27280683

29. 2-amino-9-((1s,3r,4s)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-1,9-dihydro-6h-purin-6-one

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₇N₅O₃
Molecular Weight	457.5 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	457.21138974 g/mol
Monoisotopic Mass	457.21138974 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	762
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1