1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione

C27H38FN2O8P — CID 146368175

About 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione

1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 146368175) has the molecular formula C27H38FN2O8P and a molecular weight of 568.58 g/mol. Its IUPAC name is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 146368175
• Molecular Formula: C27H38FN2O8P
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.23
• IUPAC Name: 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
• SMILES: CC(C)c1cn(C2CC(O)C(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H38FN2O8P/c1-14(2)15-11-30(25(33)29-24(15)32)21-10-19(31)20(37-21)13-36-39(34)35-12-16-22(28)17(26(3,4)5)9-18(23(16)38-39)27(6,7)8/h9,11,14,19-21,31H,10,12-13H2,1-8H3,(H,29,32,33)
• InChIKey: KSFXJXFJTKJQFZ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione (CID 146368175) is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1cn(C2CC(O)C(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is KSFXJXFJTKJQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN2O8P/c1-14(2)15-11-30(25(33)29-24(15)32)21-10-19(31)20(37-21)13-36-39(34)35-12-16-22(28)17(26(3,4)5)9-18(23(16)38-39)27(6,7)8/h9,11,14,19-21,31H,10,12-13H2,1-8H3,(H,29,32,33).

What are the key properties of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione?

1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 568.58 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 146368175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).