[(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate

C27H26ClFN2O7 — CID 161439325

About [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate

[(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate (PubChem CID 161439325) has the molecular formula C27H26ClFN2O7 and a molecular weight of 544.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate
• PubChem CID: 161439325
• Molecular Formula: C27H26ClFN2O7
• Molecular Weight: 544.96 g/mol
• Exact Mass: 544.14
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate
• SMILES: CC(=O)O[C@H]1[C@H](n2ccc(Oc3c(C)cccc3C)nc2=O)O[C@](F)(COC(=O)c2cccc(Cl)c2)[C@H]1C
• InChI: InChI=1S/C27H26ClFN2O7/c1-15-7-5-8-16(2)22(15)37-21-11-12-31(26(34)30-21)24-23(36-18(4)32)17(3)27(29,38-24)14-35-25(33)19-9-6-10-20(28)13-19/h5-13,17,23-24H,14H2,1-4H3/t17-,23+,24+,27+/m0/s1
• InChIKey: LDLZJLQAECCUTN-LWDVXURUSA-N
• XLogP: 4.93
• TPSA: 105.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.96
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate?

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate (CID 161439325) is [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate?

The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate is CC(=O)O[C@H]1[C@H](n2ccc(Oc3c(C)cccc3C)nc2=O)O[C@](F)(COC(=O)c2cccc(Cl)c2)[C@H]1C.

What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate?

The InChIKey is LDLZJLQAECCUTN-LWDVXURUSA-N. The full InChI is InChI=1S/C27H26ClFN2O7/c1-15-7-5-8-16(2)22(15)37-21-11-12-31(26(34)30-21)24-23(36-18(4)32)17(3)27(29,38-24)14-35-25(33)19-9-6-10-20(28)13-19/h5-13,17,23-24H,14H2,1-4H3/t17-,23+,24+,27+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate?

[(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate has a molecular weight of 544.96 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4-acetyloxy-5-[4-(2,6-dimethylphenoxy)-2-oxopyrimidin-1-yl]-2-fluoro-3-methyloxolan-2-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 161439325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).