1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione

C24H31FIN2O8P — CID 57343528

About 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione (PubChem CID 57343528) has the molecular formula C24H31FIN2O8P and a molecular weight of 650.39 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
• PubChem CID: 57343528
• Molecular Formula: C24H31FIN2O8P
• Molecular Weight: 650.39 g/mol
• Exact Mass: 650.08
• IUPAC Name: 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)CO[P@](=O)(O[C@H]1C[C@H](n3cc([125I])c(=O)[nH]c3=O)O[C@@H]1CO)O2
• InChI: InChI=1S/C24H31FIN2O8P/c1-23(2,3)13-7-14(24(4,5)6)20-12(19(13)25)11-33-37(32,36-20)35-16-8-18(34-17(16)10-29)28-9-15(26)21(30)27-22(28)31/h7,9,16-18,29H,8,10-11H2,1-6H3,(H,27,30,31)/t16-,17+,18+,37+/m0/s1/i26-2
• InChIKey: GYBZJGHCHWYFMW-USMFDXIASA-N
• XLogP: 4.26
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.39
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione (CID 57343528) is 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione is CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)CO[P@](=O)(O[C@H]1C[C@H](n3cc([125I])c(=O)[nH]c3=O)O[C@@H]1CO)O2.

What is the InChIKey of 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?

The InChIKey is GYBZJGHCHWYFMW-USMFDXIASA-N. The full InChI is InChI=1S/C24H31FIN2O8P/c1-23(2,3)13-7-14(24(4,5)6)20-12(19(13)25)11-33-37(32,36-20)35-16-8-18(34-17(16)10-29)28-9-15(26)21(30)27-22(28)31/h7,9,16-18,29H,8,10-11H2,1-6H3,(H,27,30,31)/t16-,17+,18+,37+/m0/s1/i26-2.

What are the key properties of 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione has a molecular weight of 650.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione is sourced from PubChem (CID 57343528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).