[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate

C13H16FN3O6 — CID 58434493

IUPAC[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1C
InChIInChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9?,10-,12-/m1/s1
InChIKeyNWJBWNIUGNXJGO-FFVZKYMTSA-N
MW329.28 g/mol
LogP-0.25
Rot. Bonds3

About [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate

[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate (PubChem CID 58434493) has the molecular formula C13H16FN3O6 and a molecular weight of 329.28 g/mol. Its IUPAC name is [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
PubChem CID58434493
Molecular FormulaC13H16FN3O6
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1C
InChIInChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9?,10-,12-/m1/s1
InChIKeyNWJBWNIUGNXJGO-FFVZKYMTSA-N
XLogP-0.25
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
[(2S,3R,4R,5R)-2-acetyloxy-4,5-dimethyloxolan-3-yl] acetate;[(2R,3R,4R,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4,5-dimethyloxolan-3-yl] acetate;6-amino-5-fluoro-1H-pyrimidin-2-one
CID 159152249
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-[2-(4-chlorophenyl)-2-oxoethyl]oxolan-3-yl] acetate
CID 67744349
[4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride
CID 69225613
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 71315870
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 11763101
4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 11776614
4-amino-1-[(4R,6R,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one
CID 57370088
1-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro(213C,1,3-15N2)pyrimidin-2-one
CID 163285121
[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 67461442

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate (CID 58434493) is [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate is CC(=O)OC1[C@@H](OC(C)=O)[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1C.
What is the InChIKey of [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate?
The InChIKey is NWJBWNIUGNXJGO-FFVZKYMTSA-N. The full InChI is InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9?,10-,12-/m1/s1.
What are the key properties of [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate?
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate has a molecular weight of 329.28 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 58434493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).