[[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

C18H20F4N2O11P2 — CID 71549894

About [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

[[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (PubChem CID 71549894) has the molecular formula C18H20F4N2O11P2 and a molecular weight of 578.30 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
• PubChem CID: 71549894
• Molecular Formula: C18H20F4N2O11P2
• Molecular Weight: 578.30 g/mol
• Exact Mass: 578.05
• IUPAC Name: [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1CC(F)(F)c1ccccc1
• InChI: InChI=1S/C18H20F4N2O11P2/c19-17(20,10-4-2-1-3-5-10)9-24-12(25)6-7-23(16(24)28)15-14(27)13(26)11(35-15)8-34-37(32,33)18(21,22)36(29,30)31/h1-7,11,13-15,26-27H,8-9H2,(H,32,33)(H2,29,30,31)/t11-,13-,14-,15-/m1/s1
• InChIKey: AIOCVTPJKNTBSB-NMFUWQPSSA-N
• XLogP: 0.35
• TPSA: 197.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.30
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (CID 71549894) is [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1CC(F)(F)c1ccccc1.

What is the InChIKey of [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The InChIKey is AIOCVTPJKNTBSB-NMFUWQPSSA-N. The full InChI is InChI=1S/C18H20F4N2O11P2/c19-17(20,10-4-2-1-3-5-10)9-24-12(25)6-7-23(16(24)28)15-14(27)13(26)11(35-15)8-34-37(32,33)18(21,22)36(29,30)31/h1-7,11,13-15,26-27H,8-9H2,(H,32,33)(H2,29,30,31)/t11-,13-,14-,15-/m1/s1.

What are the key properties of [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

[[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid has a molecular weight of 578.30 g/mol, XLogP of 0.35, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 71549894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).