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Also known as: 956483-02-6, Fv-100 free base, 0nj5f6d4u7, ((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)tetrahydrofuran-2-yl)methyl l-valinate, (s)-((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)tetrahydrofuran-2-yl)methyl 2-amino-3-methylbutanoate, [(2r,3s,5r)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2s)-2-amino-3-methylbutanoate

Molecular Formula

C₂₇H₃₅N₃O₆

Molecular Weight

497.6 g/mol

InChI Key

FJRRWJMFUNGZBJ-RBVMOCNTSA-N

FDA UNII

0NJ5F6D4U7

1 2D Structure

Valnivudine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

2.1.2 InChI

InChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3/t20-,22+,23+,24-/m0/s1

2.1.3 InChI Key

FJRRWJMFUNGZBJ-RBVMOCNTSA-N

2.1.4 Canonical SMILES

CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)C4CC(C(O4)COC(=O)C(C(C)C)N)O

2.1.5 Isomeric SMILES

CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)COC(=O)[C@H](C(C)C)N)O

2.2 Other Identifiers

2.2.1 UNII

0NJ5F6D4U7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 956483-02-6

2. Fv-100 Free Base

3. 0nj5f6d4u7

4. ((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)tetrahydrofuran-2-yl)methyl L-valinate

5. (s)-((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)tetrahydrofuran-2-yl)methyl 2-amino-3-methylbutanoate

6. [(2r,3s,5r)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2s)-2-amino-3-methylbutanoate

7. Unii-0nj5f6d4u7

8. Valnivudine [inn]

9. Valnivudine [who-dd]

10. Chembl4300944

11. Schembl17709483

12. Dtxsid30241909

13. L-valine 5'-ester With 3-(2-deoxy-beta-d-erythro-pentofuranosyl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2(3h)-one

14. Hy-109016

15. Cs-0030514

16. Q27237002

17. ((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo(2,3- D)pyrimidin-3(2h)-yl)oxolan-2-yl)methyl L-valinate Antiviral

18. (s)-((2r,3s,5r)-(3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)-tetrahydrofuran-2-yl))methyl 2-amino-3-methylbutanoate

19. (s)-((2r,3s,5r)-(3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)-tetrahydrofuran-2-yl))methyl2-amino-3-methylbutanoate

20. L-valine, 5'-ester With 3-(2-deoxy-.beta.-d-erythro-pentofuranosyl)-6-(4-pentylphenyl)furo(2,3-d)pyrimidin-2(3h)-one

2.4 Create Date

2007-05-22

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₅N₃O₆
Molecular Weight	497.6 g/mol
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	497.25258584 g/mol
Monoisotopic Mass	497.25258584 g/mol
Topological Polar Surface Area	124 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	905
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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