2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid

C31H26FN3O9 — CID 86704342

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

2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid (PubChem CID 86704342) has the molecular formula C31H26FN3O9 and a molecular weight of 603.56 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
• PubChem CID: 86704342
• Molecular Formula: C31H26FN3O9
• Molecular Weight: 603.56 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
• 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)/t23?,24-,28-,30+,31-/m1/s1
• InChIKey: JBNXKHMKMWHPMM-SOZDAYSSSA-N
• XLogP: 3.14
• TPSA: 188.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid (CID 86704342) is 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid.

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

The canonical SMILES for 2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid 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-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?

The InChIKey is JBNXKHMKMWHPMM-SOZDAYSSSA-N. 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)/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-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?

2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid has a molecular weight of 603.56 g/mol, XLogP of 3.14, 8 rotatable bonds, 5 hydrogen bond donors, and 9 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-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 86704342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).