2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate

C23H17F2N3O8-2 — CID 53442658

About 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate (PubChem CID 53442658) has the molecular formula C23H17F2N3O8-2 and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate.

Molecular Properties

• Compound Name: 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate
• PubChem CID: 53442658
• Molecular Formula: C23H17F2N3O8-2
• Molecular Weight: 501.40 g/mol
• Exact Mass: 501.10
• IUPAC Name: 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate
• SMILES: Nc1ccn(C2OC(C(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)/p-2
• InChIKey: FLEGKVSBDHUCTC-UHFFFAOYSA-L
• XLogP: -1.29
• TPSA: 190.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate?

The IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate (CID 53442658) is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate.

What is the SMILES notation for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate?

The canonical SMILES for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate is Nc1ccn(C2OC(C(O)c3ccccc3C(=O)[O-])C(O)(c3ccccc3C(=O)[O-])C2(F)F)c(=O)n1.

What is the InChIKey of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate?

The InChIKey is FLEGKVSBDHUCTC-UHFFFAOYSA-L. 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)/p-2.

What are the key properties of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate?

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate has a molecular weight of 501.40 g/mol, XLogP of -1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate is sourced from PubChem (CID 53442658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).