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Also known as: 840506-29-8, Nuc-1031, Fosgemcitabine palabenamide, p(rs)-, Xcl1k2t28k, Cpf-31, Benzyl (2s)-2-[[[(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Molecular Formula

C₂₅H₂₇F₂N₄O₈P

Molecular Weight

580.5 g/mol

InChI Key

NHTKGYOMICWFQZ-KKQYNPQSSA-N

FDA UNII

XCL1K2T28K

NUC-1031 is under investigation in clinical trial NCT03610100 (Acelarin First Line Randomised Pancreatic Study).

1 2D Structure

Acelarin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1

2.1.3 InChI Key

NHTKGYOMICWFQZ-KKQYNPQSSA-N

2.1.4 Canonical SMILES

CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4

2.1.5 Isomeric SMILES

C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4

2.2 Other Identifiers

2.2.1 UNII

XCL1K2T28K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Nuc-1031

2.3.2 Depositor-Supplied Synonyms

1. 840506-29-8

2. Nuc-1031

3. Fosgemcitabine Palabenamide, P(rs)-

4. Xcl1k2t28k

5. Cpf-31

6. Benzyl (2s)-2-[[[(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

7. L-alanine, N-(2'-deoxy-2',2'-difluoro-p-phenyl-5'-cytidylyl)-, Phenylmethyl Ester

8. Benzyl (2s)-2-((((2r,3r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl)methoxy-phenoxy-phosphoryl)amino)propanoate

9. Gemictabine Protide

10. Acelarinnuc1031

11. Unii-xcl1k2t28k

12. Acelarin (nuc-1031)

13. Chembl3126004

14. Schembl16769342

15. Amy38903

16. Ex-a4416

17. S9649

18. Cs-6147

19. Db15057

20. Hy-100885

21. (2s)-benzyl 2-(((((2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate

22. Benzyl ((((2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-l-alaninate

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇F₂N₄O₈P
Molecular Weight	580.5 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	580.15345715 g/mol
Monoisotopic Mass	580.15345715 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1