3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

C17H17F2IN2O6 — CID 86288347

About 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 86288347) has the molecular formula C17H17F2IN2O6 and a molecular weight of 510.23 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• PubChem CID: 86288347
• Molecular Formula: C17H17F2IN2O6
• Molecular Weight: 510.23 g/mol
• Exact Mass: 510.01
• IUPAC Name: 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• SMILES: O=c1c(I)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1CC(F)(F)c1ccccc1
• InChI: InChI=1S/C17H17F2IN2O6/c18-17(19,9-4-2-1-3-5-9)8-22-14(26)10(20)6-21(16(22)27)15-13(25)12(24)11(7-23)28-15/h1-6,11-13,15,23-25H,7-8H2/t11-,12-,13-,15-/m1/s1
• InChIKey: YZIYGTLSVZNGJI-RGCMKSIDSA-N
• XLogP: 0.02
• TPSA: 113.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.23
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 86288347) is 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The canonical SMILES for 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is O=c1c(I)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1CC(F)(F)c1ccccc1.

What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The InChIKey is YZIYGTLSVZNGJI-RGCMKSIDSA-N. The full InChI is InChI=1S/C17H17F2IN2O6/c18-17(19,9-4-2-1-3-5-9)8-22-14(26)10(20)6-21(16(22)27)15-13(25)12(24)11(7-23)28-15/h1-6,11-13,15,23-25H,7-8H2/t11-,12-,13-,15-/m1/s1.

What are the key properties of 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 510.23 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoro-2-phenylethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 86288347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).