2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid

C23H19F2N3O8 — CID 95473809

About 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid

2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid (PubChem CID 95473809) has the molecular formula C23H19F2N3O8 and a molecular weight of 503.41 g/mol. Its IUPAC name is 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
• PubChem CID: 95473809
• Molecular Formula: C23H19F2N3O8
• Molecular Weight: 503.41 g/mol
• Exact Mass: 503.11
• IUPAC Name: 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
• SMILES: Nc1ccn([C@@H]2O[C@H]([C@@H](O)c3ccccc3C(=O)O)[C@](O)(c3ccccc3C(=O)O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C23H19F2N3O8/c24-23(25)20(28-10-9-15(26)27-21(28)34)36-17(16(29)11-5-1-2-6-12(11)18(30)31)22(23,35)14-8-4-3-7-13(14)19(32)33/h1-10,16-17,20,29,35H,(H,30,31)(H,32,33)(H2,26,27,34)/t16-,17+,20+,22+/m0/s1
• InChIKey: FLEGKVSBDHUCTC-VTAPXXACSA-N
• XLogP: 1.38
• TPSA: 185.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.41
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?

The IUPAC name of 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid (CID 95473809) is 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid.

What is the SMILES notation for 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?

The canonical SMILES for 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid is Nc1ccn([C@@H]2O[C@H]([C@@H](O)c3ccccc3C(=O)O)[C@](O)(c3ccccc3C(=O)O)C2(F)F)c(=O)n1.

What is the InChIKey of 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?

The InChIKey is FLEGKVSBDHUCTC-VTAPXXACSA-N. The full InChI is InChI=1S/C23H19F2N3O8/c24-23(25)20(28-10-9-15(26)27-21(28)34)36-17(16(29)11-5-1-2-6-12(11)18(30)31)22(23,35)14-8-4-3-7-13(14)19(32)33/h1-10,16-17,20,29,35H,(H,30,31)(H,32,33)(H2,26,27,34)/t16-,17+,20+,22+/m0/s1.

What are the key properties of 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?

2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid has a molecular weight of 503.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 95473809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).