2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate

C24H19FN2O9-2 — CID 122362425

About 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate

2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate (PubChem CID 122362425) has the molecular formula C24H19FN2O9-2 and a molecular weight of 498.42 g/mol. Its IUPAC name is 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate.

Molecular Properties

• Compound Name: 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate
• PubChem CID: 122362425
• Molecular Formula: C24H19FN2O9-2
• Molecular Weight: 498.42 g/mol
• Exact Mass: 498.11
• IUPAC Name: 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate
• SMILES: CC1(F)C(n2ccc(=O)[nH]c2=O)OC(C(O)c2ccccc2C(=O)[O-])C1(O)c1ccccc1C(=O)[O-]
• InChI: InChI=1S/C24H21FN2O9/c1-23(25)21(27-11-10-16(28)26-22(27)34)36-18(17(29)12-6-2-3-7-13(12)19(30)31)24(23,35)15-9-5-4-8-14(15)20(32)33/h2-11,17-18,21,29,35H,1H3,(H,30,31)(H,32,33)(H,26,28,34)/p-2
• InChIKey: VFCJMXODQFSBCY-UHFFFAOYSA-L
• XLogP: -1.49
• TPSA: 184.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate?

The IUPAC name of 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate (CID 122362425) is 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate.

What is the SMILES notation for 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate?

The canonical SMILES for 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate is CC1(F)C(n2ccc(=O)[nH]c2=O)OC(C(O)c2ccccc2C(=O)[O-])C1(O)c1ccccc1C(=O)[O-].

What is the InChIKey of 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate?

The InChIKey is VFCJMXODQFSBCY-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H21FN2O9/c1-23(25)21(27-11-10-16(28)26-22(27)34)36-18(17(29)12-6-2-3-7-13(12)19(30)31)24(23,35)15-9-5-4-8-14(15)20(32)33/h2-11,17-18,21,29,35H,1H3,(H,30,31)(H,32,33)(H,26,28,34)/p-2.

What are the key properties of 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate?

2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate has a molecular weight of 498.42 g/mol, XLogP of -1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate is sourced from PubChem (CID 122362425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).