[(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

C20H19ClFN3O7 — CID 67744349

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CC(=O)c2ccc(Cl)cc2)O[C@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C20H19ClFN3O7/c1-9(26)30-16-15(7-14(28)11-3-5-12(21)6-4-11)32-19(17(16)31-10(2)27)25-8-13(22)18(23)24-20(25)29/h3-6,8,15-17,19H,7H2,1-2H3,(H2,23,24,29)/t15-,16-,17-,19-/m1/s1
InChIKeyOALCBZNIVRCLEM-YWTNHNAXSA-N
MW467.84 g/mol
LogP1.65
Rot. Bonds6

About [(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

[(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 (PubChem CID 67744349) has the molecular formula C20H19ClFN3O7 and a molecular weight of 467.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67744349
Molecular FormulaC20H19ClFN3O7
Molecular Weight467.84 g/mol
Exact Mass467.09
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CC(=O)c2ccc(Cl)cc2)O[C@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C20H19ClFN3O7/c1-9(26)30-16-15(7-14(28)11-3-5-12(21)6-4-11)32-19(17(16)31-10(2)27)25-8-13(22)18(23)24-20(25)29/h3-6,8,15-17,19H,7H2,1-2H3,(H2,23,24,29)/t15-,16-,17-,19-/m1/s1
InChIKeyOALCBZNIVRCLEM-YWTNHNAXSA-N
XLogP1.65
TPSA139.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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 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
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 58434493
[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 67461442
4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
CID 18641750
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(ethoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160199
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160203
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 22795102
1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 57110454
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-thiophen-3-ylpyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 100925590
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CC(=O)c2ccc(Cl)cc2)O[C@H]1n1cc(F)c(N)nc1=O.
What is the InChIKey of [(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?
The InChIKey is OALCBZNIVRCLEM-YWTNHNAXSA-N. The full InChI is InChI=1S/C20H19ClFN3O7/c1-9(26)30-16-15(7-14(28)11-3-5-12(21)6-4-11)32-19(17(16)31-10(2)27)25-8-13(22)18(23)24-20(25)29/h3-6,8,15-17,19H,7H2,1-2H3,(H2,23,24,29)/t15-,16-,17-,19-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 467.84 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67744349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).