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

C31H24FN3O9-2 — CID 86704341

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

2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate (PubChem CID 86704341) has the molecular formula C31H24FN3O9-2 and a molecular weight of 601.54 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate
• PubChem CID: 86704341
• Molecular Formula: C31H24FN3O9-2
• Molecular Weight: 601.54 g/mol
• Exact Mass: 601.15
• IUPAC Name: 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate
• SMILES: C[C@]1(F)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@H](C(O)c2ccccc2C(=O)[O-])[C@]1(O)c1ccccc1C(=O)[O-]
• InChI: InChI=1S/C31H26FN3O9/c1-30(32)28(35-16-15-22(34-29(35)42)33-25(37)17-9-3-2-4-10-17)44-24(23(36)18-11-5-6-12-19(18)26(38)39)31(30,43)21-14-8-7-13-20(21)27(40)41/h2-16,23-24,28,36,43H,1H3,(H,38,39)(H,40,41)(H,33,34,37,42)/p-2/t23?,24-,28-,30+,31-/m1/s1
• InChIKey: JBNXKHMKMWHPMM-SOZDAYSSSA-L
• XLogP: 0.47
• TPSA: 193.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate (CID 86704341) is 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate.

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

The canonical SMILES for 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate is C[C@]1(F)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@H](C(O)c2ccccc2C(=O)[O-])[C@]1(O)c1ccccc1C(=O)[O-].

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

The InChIKey is JBNXKHMKMWHPMM-SOZDAYSSSA-L. The full InChI is InChI=1S/C31H26FN3O9/c1-30(32)28(35-16-15-22(34-29(35)42)33-25(37)17-9-3-2-4-10-17)44-24(23(36)18-11-5-6-12-19(18)26(38)39)31(30,43)21-14-8-7-13-20(21)27(40)41/h2-16,23-24,28,36,43H,1H3,(H,38,39)(H,40,41)(H,33,34,37,42)/p-2/t23?,24-,28-,30+,31-/m1/s1.

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

2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate has a molecular weight of 601.54 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate is sourced from PubChem (CID 86704341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).