benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate

C18H20F2N3O9P — CID 171349305

About benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate

benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate (PubChem CID 171349305) has the molecular formula C18H20F2N3O9P and a molecular weight of 491.34 g/mol. Its IUPAC name is benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate.

Molecular Properties

• Compound Name: benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate
• PubChem CID: 171349305
• Molecular Formula: C18H20F2N3O9P
• Molecular Weight: 491.34 g/mol
• Exact Mass: 491.09
• IUPAC Name: benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate
• SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OCC(=O)OCc3ccccc3)C2(F)F)c(=O)n1
• InChI: InChI=1S/C18H20F2N3O9P/c19-18(20)15(12(8-24)31-16(18)23-7-6-13(21)22-17(23)26)32-33(27,28)30-10-14(25)29-9-11-4-2-1-3-5-11/h1-7,12,15-16,24H,8-10H2,(H,27,28)(H2,21,22,26)/t12-,15-,16-/m1/s1
• InChIKey: YMVILAXKUPEYAS-DAXOMENPSA-N
• XLogP: 0.60
• TPSA: 172.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.34
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate?

The IUPAC name of benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate (CID 171349305) is benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate.

What is the SMILES notation for benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate?

The canonical SMILES for benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OCC(=O)OCc3ccccc3)C2(F)F)c(=O)n1.

What is the InChIKey of benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate?

The InChIKey is YMVILAXKUPEYAS-DAXOMENPSA-N. The full InChI is InChI=1S/C18H20F2N3O9P/c19-18(20)15(12(8-24)31-16(18)23-7-6-13(21)22-17(23)26)32-33(27,28)30-10-14(25)29-9-11-4-2-1-3-5-11/h1-7,12,15-16,24H,8-10H2,(H,27,28)(H2,21,22,26)/t12-,15-,16-/m1/s1.

What are the key properties of benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate?

benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate has a molecular weight of 491.34 g/mol, XLogP of 0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate is sourced from PubChem (CID 171349305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).