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

C31H26FN3O9 — CID 174772725

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

2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid (PubChem CID 174772725) 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-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
• PubChem CID: 174772725
• Molecular Formula: C31H26FN3O9
• Molecular Weight: 603.56 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
• SMILES: C[C@]1(F)[C@H](n2ccc(N)nc2=O)O[C@H](C(O)c2ccccc2C(=O)O)[C@]1(O)c1ccccc1C(=O)OC(=O)c1ccccc1
• InChI: InChI=1S/C31H26FN3O9/c1-30(32)28(35-16-15-22(33)34-29(35)41)43-24(23(36)18-11-5-6-12-19(18)25(37)38)31(30,42)21-14-8-7-13-20(21)27(40)44-26(39)17-9-3-2-4-10-17/h2-16,23-24,28,36,42H,1H3,(H,37,38)(H2,33,34,41)/t23?,24-,28-,30+,31-/m1/s1
• InChIKey: QOKYUWDJSWUICJ-SOZDAYSSSA-N
• XLogP: 2.77
• TPSA: 191.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid (CID 174772725) is 2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid.

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

The canonical SMILES for 2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid is C[C@]1(F)[C@H](n2ccc(N)nc2=O)O[C@H](C(O)c2ccccc2C(=O)O)[C@]1(O)c1ccccc1C(=O)OC(=O)c1ccccc1.

What is the InChIKey of 2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?

The InChIKey is QOKYUWDJSWUICJ-SOZDAYSSSA-N. The full InChI is InChI=1S/C31H26FN3O9/c1-30(32)28(35-16-15-22(33)34-29(35)41)43-24(23(36)18-11-5-6-12-19(18)25(37)38)31(30,42)21-14-8-7-13-20(21)27(40)44-26(39)17-9-3-2-4-10-17/h2-16,23-24,28,36,42H,1H3,(H,37,38)(H2,33,34,41)/t23?,24-,28-,30+,31-/m1/s1.

What are the key properties of 2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?

2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid has a molecular weight of 603.56 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 174772725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).